# compounds

definition_checksum: 2fba511274b770e62057c5de0a831fd0
format: sdf
definition:
  Mrv0541 04191212112D          

 21 23  0  0  1  0            999 V2000
    0.0000   -0.8250    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    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
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -2.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -3.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -2.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8108   -0.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -0.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  9  1  0  0  0  0
  1  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  2  0  0  0  0
  3  5  1  0  0  0  0
  6  3  2  0  0  0  0
  2  6  1  0  0  0  0
  6 15  1  0  0  0  0
 16  7  1  6  0  0  0
  9  8  2  0  0  0  0
 15  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 14 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 19  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00315

> <SMILES>
CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=ULSDMUVEXKOYBU-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.650538842164593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
287.163376931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.042875287666668

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
287.3568

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.145764761034485

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.002183280026472

> <JCHEM_PKA_STRONGEST_BASIC>
9.545965837796587

> <JCHEM_POLAR_SURFACE_AREA>
57.36000000000001

> <JCHEM_REFRACTIVITY>
82.43920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zolmitriptan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00315

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Zolmitriptan

> <SYNONYMS>
(S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one; Zolmitriptan; Zolmitriptanum

> <BRANDS>
AscoTop; Nomi; Zolmiles; zolmiptriptan; Zolmit; Zomig; Zomig Rapimelt; Zomigon; Zomigoro; Zomitan

$$$$


name: 316
definition_checksum: 0ec2f7df554128139e0bde912d68e3a3
format: sdf
definition:
316
  Mrv0541 02231214352D          

 11 11  0  0  0  0            999 V2000
    2.3645   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0784    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
    1.6500   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00316

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

> <INCHI_KEY>
InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.521685397895368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
151.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-hydroxyphenyl)acetamide

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.9073908616666664

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
151.1626

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.653657748938226

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.464366400804778

> <JCHEM_PKA_STRONGEST_BASIC>
-4.362180897047585

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
42.901900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetaminophen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00316

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acetaminophen

> <SYNONYMS>
4-(Acetylamino)phenol; 4-acetamidophenol; 4'-hydroxyacetanilide; Acetaminofen; APAP; N-acetyl-p-aminophenol; p-acetamidophenol; p-acetaminophenol; p-Acetylaminophenol; p-hydroxyacetanilide; p-hydroxyphenolacetamide; Paracetamol

> <BRANDS>
Abenol; Acamol; Acephen; Aceta Elixir; Aceta Tablets; Acetalgin; Actamin; Actimol; Algotropyl; Alvedon; Aminofen; Anacin-3; Anhiba; Apacet; Banesin; Calpol; Conacetol; Dafalgan; Dapa X-S; Disprol; Dolprone; Dymadon; Dypap; Enelfa; Febridol; Febrilix; Feverall; Finimal; Gelocatil; Genapap; Genebs; Injectapap; Liquiprin; Napafen; Ofirmev; Oraphen-PD; Paldesic; Panadol; Panofen; Paraspen; Parmol; Redutemp; Rounox; Salzone; Snaplets-FR; St. Joseph Fever Reducer; Suppap; Tapanol; Tempra; Tylenol; Valorin

$$$$


name: 317
definition_checksum: f890a8ca75dc878481eee814c52cb390
format: sdf
definition:
317
  Mrv0541 02231214352D          

 31 34  0  0  0  0            999 V2000
   10.2087   -2.9100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6471   -2.1016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084   -0.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180    2.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654    0.8303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5181   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654    1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2182   -2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9374   -1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  2  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00317

> <SMILES>
COC1=C(OCCCN2CCOCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)

> <INCHI_KEY>
InChIKey=XGALLCVXEZPNRQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.1136503263008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
446.152096566

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24ClFN4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.750953734666667

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MASS>
446.902

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.10506416809685

> <JCHEM_PKA_STRONGEST_BASIC>
6.846602821831034

> <JCHEM_POLAR_SURFACE_AREA>
68.74000000000001

> <JCHEM_REFRACTIVITY>
117.50680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gefitinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00317

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gefitinib

> <BRANDS>
Iressa

$$$$


name: 318
definition_checksum: cb3ddc66c86f998048a47e756aae9584
format: sdf
definition:
318
  Mrv0541 02231214352D          

 25 29  0  0  1  0            999 V2000
    1.9356   -0.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    1.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.5773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -0.9899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6296   -0.5773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -0.9899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6773    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9151   -1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -1.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  6  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  1  0  0  0
  7 11  1  0  0  0  0
  7 24  1  6  0  0  0
  8 14  1  0  0  0  0
  8 25  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00318

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.952388126939802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
299.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21NO3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.3429512830000006

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
299.3642

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.782739294723573

> <JCHEM_PKA_STRONGEST_BASIC>
9.192784965995466

> <JCHEM_POLAR_SURFACE_AREA>
41.93

> <JCHEM_REFRACTIVITY>
84.60470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
codeine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00318

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Codeine

> <SYNONYMS>
(5α,6α)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol; 3-Methylmorphin; 3-methylmorphine; Codein; Codeína; Codéine; Codeine anhydrous; Codeinum; L-Codeine; Methylmorphine; morphine 3-methyl ether; Morphine monomethyl ether; morphine monomethyl ether; morphine-3-methyl ether

> <BRANDS>
Actacode; Bisoltus; Bromophar; Bronchicum; Bronchodine; Codant; Codedrill; Codein; Codeisan; Coderpina; Codicalm; Codinex; Cougel; Coutan; Dinco; Farmacod; Galcodine; Pectoral; Tussoret

> <SALTS>
Codeine Hydrochloride; Codeine Phosphate ; Codeine Sulfate 

$$$$


definition_checksum: 0195dc8a0a58af2ccc6f332ba50abdbc
format: sdf
definition:
  Mrv0541 04191212112D          

 37 40  0  0  1  0            999 V2000
   14.4461   -6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2307   -5.7629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7156   -6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   -6.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2307   -7.0977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2926   -8.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4856   -7.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9336   -8.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6211   -6.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9067   -5.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1922   -6.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1922   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4778   -5.6053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6211   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0378   -7.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4461   -6.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4461   -5.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4779   -4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7633   -6.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4779   -3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7634   -3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7634   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1924   -4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1924   -3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0489   -5.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0489   -4.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3344   -6.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199   -5.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -6.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -6.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199   -7.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3344   -6.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199   -4.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910   -5.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910   -7.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765   -6.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 10  1  0  0  0  0
 10 15  1  0  0  0  0
 15  1  1  0  0  0  0
  1  6  1  0  0  0  0
 17  1  1  0  0  0  0
  2 17  1  0  0  0  0
  2  4  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  6  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  6  0  0  0
 14 20  1  0  0  0  0
 23 19  2  0  0  0  0
 19 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 33 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00319

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1

> <INCHI_KEY>
InChIKey=IVBHGBMCVLDMKU-GXNBUGAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
51.770624623707036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
517.163118933

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27N5O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-0.2584901896666671

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
517.555

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.595441870353845

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4850654965939314

> <JCHEM_PKA_STRONGEST_BASIC>
-4.256401656507363

> <JCHEM_POLAR_SURFACE_AREA>
156.42999999999998

> <JCHEM_REFRACTIVITY>
126.29669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00319

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Piperacillin

> <SYNONYMS>
Piperacilina; Piperacillin; Piperacillin Anhydrous; Piperacillina; Pipéracilline; Piperacillinum

> <BRANDS>
Ecosette; Farecillin; Penmalin; Pentcillin; Peracin; Piciliant; Picillin; Picillina; Piperac; Pipracil; Stepten; Tronazam

> <SALTS>
Piperacillin Sodium

$$$$


name: 320
definition_checksum: 21fc533c91002950df574638d0b304a6
format: sdf
definition:
320
  Mrv0541 02231214362D          

 46 53  0  0  1  0            999 V2000
    3.6245    0.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    3.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6557    1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339   -1.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    1.5939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    2.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480   -1.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -0.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230   -4.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    1.7378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5335    1.2554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6203   -2.6484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3347   -2.2359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0622    1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    2.4147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4275    0.2737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8628   -1.3708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8695   -2.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355    0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071   -0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0492   -2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203   -3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214    2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468   -0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347   -3.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0492   -3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480   -4.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695   -3.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572   -4.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071   -5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   -4.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    4.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    4.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    4.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    5.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    1.0918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   -2.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088   -1.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
 12  2  1  6  0  0  0
  3 22  2  0  0  0  0
  4 23  2  0  0  0  0
  5 28  2  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 32  1  0  0  0  0
 17  9  1  6  0  0  0
  9 28  1  0  0  0  0
 10 33  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 44  1  1  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 13 45  1  6  0  0  0
 14 25  1  0  0  0  0
 14 46  1  1  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 27  1  6  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 28  1  1  0  0  0
 20 21  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  2  0  0  0  0
 26 34  1  0  0  0  0
 27 36  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 35  2  0  0  0  0
 33 37  2  0  0  0  0
 34 38  2  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00320

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O

> <INCHI_IDENTIFIER>
InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1

> <INCHI_KEY>
InChIKey=LUZRJRNZXALNLM-JGRZULCMSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
63.30311653380885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
583.279469319

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H37N5O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.7116222909811363

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MASS>
583.6774

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.674687752899596

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712761266905385

> <JCHEM_PKA_STRONGEST_BASIC>
8.394791367163506

> <JCHEM_POLAR_SURFACE_AREA>
118.20999999999998

> <JCHEM_REFRACTIVITY>
159.39479999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroergotamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00320

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dihydroergotamine

> <SYNONYMS>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide; 9,10-dihydroergotamine; Dihidroergotamina; Dihydroergotamin; Dihydroergotamine; Dihydroergotaminum; Diidroergotamina

> <BRANDS>
D.H.E. 45; Dihydergot; Ergont; Ergotonin; Ikaran; Migranal; Orstanorm; Verladyn

> <SALTS>
Dihydroergotamine Mesylate; Dihydroergotamine Tartrate

$$$$


name: 321
definition_checksum: ec23032d1b9be7b55c45c41d47c39457
format: sdf
definition:
321
  Mrv0541 02231214362D          

 21 23  0  0  0  0            999 V2000
    2.5995   -1.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00321

> <SMILES>
CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3

> <INCHI_KEY>
InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.73941640344825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
277.183049741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.8095349149999995

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
277.4033

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.76073872870795

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
101.50720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amitriptyline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00321

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amitriptyline

> <SYNONYMS>
Amitriptilina; Amitriptylin; Amitriptyline; Amitriptylinum

> <BRANDS>
Adepril; Amitryp; Conmitrip; Elavil; Endep; Fiorda; Kamitrin; Laroxyl; Latilin; Maxitrip; Redomex; Saroten; Sarotex; Sarotex Retard; Syneudon; Tryptanol; Tryptanol; Tryptizol; Uxen Retard

> <SALTS>
Amitriptyline Hydrochloride

$$$$


name: 322
definition_checksum: 20be72a2ca8ad7c446eb73cadc5e36c8
format: sdf
definition:
322
  Mrv0541 02231214362D          

 17 18  0  0  1  0            999 V2000
    4.5079    1.9573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790   -0.5177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  9  3  1  1  0  0  0
  4 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
 10  7  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00322

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
InChIKey=ODKNJVUHOIMIIZ-RRKCRQDMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.77757990995401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
246.065199677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11FN2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.3151611686666662

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MASS>
246.1924

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907877307910667

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.678643455901932

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835982375358

> <JCHEM_POLAR_SURFACE_AREA>
99.09999999999998

> <JCHEM_REFRACTIVITY>
51.2578

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
floxuridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00322

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Floxuridine

> <SYNONYMS>
Deoxyfluorouridine; Floxiridina; Floxuridin; Floxuridine; Floxuridinum; Fluorodeoxyuridine; Fluoruridine Deoxyribose; FUDR

> <BRANDS>
Floxuridine; FUDR

$$$$


name: 323
definition_checksum: 7abff533b7a565f36fd728144bda9535
format: sdf
definition:
323
  Mrv0541 02231214362D          

 20 21  0  0  0  0            999 V2000
    5.6655    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.0938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8075    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6188    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
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00323

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3

> <INCHI_KEY>
InChIKey=MIQPIUSUKVNLNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.436268450204295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
273.063722467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-methylphenyl)carbonyl]-3-nitrobenzene-1,2-diol

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.278873788666666

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
273.2408

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.630671159623375

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.167245045370144

> <JCHEM_PKA_STRONGEST_BASIC>
-6.417683701145976

> <JCHEM_POLAR_SURFACE_AREA>
103.35

> <JCHEM_REFRACTIVITY>
72.96120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolcapone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00323

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Tolcapone

> <SYNONYMS>
(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone; Tolcapon; Tolcapona; Tolcapone; Tolcaponum

> <BRANDS>
Sen De Ning; Tasmar

$$$$


name: 324
definition_checksum: 4e4fddabc752bce4b4219fcb2fdd1b9b
format: sdf
definition:
324
  Mrv0541 02231214362D          

 29 32  0  0  1  0            999 V2000
    4.1400    0.7077    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    1.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.9007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    0.0757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703    0.0757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    1.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.3425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3614    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.6314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  6  0  0  0
 12  3  1  1  0  0  0
  4 20  2  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 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  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 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  1  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  2  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00324

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=FAOZLTXFLGPHNG-KNAQIMQKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.05095368504851

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

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.4208639956666667

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
376.4617

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.6935060053532

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.648286467835149

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393381973387413

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
100.86769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorometholone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00324

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluorometholone

> <SYNONYMS>
(1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-14,17-dihydroxy-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one; Fluorometholon; Fluorométholone; Fluorometholone; Fluorometholonum; Fluorometolona

> <BRANDS>
Efflumidex; Flarex; Fluaton; Flumetholon; Fluor-op; Fluorometholone; Flurolon; FML; FML Forte; FML Liquifilm; Foxone; Fucin; Fuluson; Fumelon; Humetoron

> <SALTS>
Fluorometholone Acetate

$$$$


definition_checksum: 47cbb9227ba57f17b6125e28042c338b
format: sdf
definition:
  Mrv0541 02231214362D          

 13 12  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 N   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 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
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  6  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
    1.4289   -0.8250    0.0000 N   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
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  3  0  0  0  0
  2  7  1  0  0  0  0
  2  5  3  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  4  6  3  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  3  0  0  0  0
 10 11  3  0  0  0  0
 12 13  2  0  0  0  0
M  CHG  1   7  -2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00325

> <SMILES>
O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/5CN.Fe.NO/c5*1-2;;1-2/q;;;;;2*-1

> <INCHI_KEY>
InChIKey=ASPOIVQEUUCDQT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.522119235660675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
215.948300785

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C5FeN6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacyano(nitroso)irondiuide

> <JCHEM_LOGP>
0.07120000000000004

> <JCHEM_MASS>
215.938

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA_STRONGEST_BASIC>
-3.287197304660514

> <JCHEM_POLAR_SURFACE_AREA>
148.38

> <JCHEM_REFRACTIVITY>
39.4351

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nitroprusside

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00325

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nitroprusside

> <BRANDS>
Nipride; Nitropress

> <SALTS>
Sodium nitroprusside

$$$$


name: 62859
definition_checksum: c590581d3b73d11a19c3164c7027b3f9
format: sdf
definition:
62859
  Mrv0541 02231214362D          

 31 28  0  0  1  0            999 V2000
    8.5226    0.2063    0.0000 Ca  0  2  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
    4.2361    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8091    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3804    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5236   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9524   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082   -0.2063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0938    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371   -0.2063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9515    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0947   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8091    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3804    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5236   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -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
   14.2380    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  2  1  1  0  0  0
 19  3  1  1  0  0  0
 20  4  1  6  0  0  0
 21  5  1  6  0  0  0
 22  6  1  1  0  0  0
 23  7  1  6  0  0  0
 24  8  1  6  0  0  0
 25  9  1  1  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 30  2  0  0  0  0
 16 31  1  0  0  0  0
 17 31  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  CHG  3   1   2  14  -1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00326

> <SMILES>
[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1

> <INCHI_KEY>
InChIKey=FATUQANACHZLRT-KMRXSBRUSA-L

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
19.349000075626734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
490.084675939

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H26CaO16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-4.040079252666667

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
490.425

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.467210588266337

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.384685145485425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742118640167448

> <JCHEM_POLAR_SURFACE_AREA>
161.51

> <JCHEM_REFRACTIVITY>
55.070600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis((2xi)-D-gluco-heptonate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00326

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Calcium Gluceptate

> <SYNONYMS>
Calcii Glucoheptonas; Calcii glugoheptonas; Calcium Gluceptate; Calcium glucoheptonat; Glucoheptonate de calcium

$$$$


name: 327
definition_checksum: f5f07736e95dc192fa56121c04b214ce
format: sdf
definition:
327
  Mrv0541 02231214362D          

 24 28  0  0  1  0            999 V2000
    1.9356   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    1.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -1.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6296   -0.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -1.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6773   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -1.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  1  0  0  0
  7 12  1  0  0  0  0
  7 23  1  6  0  0  0
  8 16  1  0  0  0  0
  8 24  1  1  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00327

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1

> <INCHI_KEY>
InChIKey=WVLOADHCBXTIJK-YNHQPCIGSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.023248428425724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
285.136493479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19NO3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.6227496759764108

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
285.3377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.00207891919619

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.107628114711872

> <JCHEM_PKA_STRONGEST_BASIC>
8.586674910405563

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
78.26240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydromorphone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00327

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Hydromorphone

> <SYNONYMS>
6-Deoxy-7,8-dihydro-6-oxomorphine; 7,8-Dihydromorphinone; Dihydromorfinon; Dihydromorphinone; Dimorphone; Hidromorfona; Hydromorfona; Hydromorphonum; Idromorfone

> <BRANDS>
Dilaudid; EXALGO; Palladone

> <SALTS>
Hydromorphone Hydrochloride

$$$$


name: 328
definition_checksum: d5a3eedbef01f7db642a389c0c3cbd59
format: sdf
definition:
328
  Mrv0541 02231214362D          

 25 27  0  0  0  0            999 V2000
    8.7741    2.4559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503   -2.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   -1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  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  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  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  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00328

> <SMILES>
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

> <INCHI_KEY>
InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.64071784517021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
357.076785712

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16ClNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.529674379666666

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
357.788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.802743823450041

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2657713907246055

> <JCHEM_POLAR_SURFACE_AREA>
68.53

> <JCHEM_REFRACTIVITY>
94.8106

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indomethacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00328

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Indomethacin

> <SYNONYMS>
1-(p-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid; Indometacin

> <BRANDS>
Arthrexin; Elmetacin; Indaflex; Indocid; Indocin; Indolar SR; Indomed; Indoxen; Metindol; Mikametan; Nu-Indo; Reumacide; Tivorbex

$$$$


definition_checksum: b7c954ec2477923a09e1fa633edc0ce1
format: sdf
definition:
  Mrv0541 04191212112D          

 14 13  0  0  1  0            999 V2000
    9.6691   -8.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -8.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1080   -9.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -6.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -8.1682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3789   -8.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2493   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9400   -8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -7.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3789   -9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -8.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1080   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8227   -8.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  1  1  0  0  0  0
  7  2  1  0  0  0  0
  5  2  1  0  0  0  0
 10  3  1  0  0  0  0
  9  4  1  0  0  0  0
  5  9  1  1  0  0  0
 11  5  1  0  0  0  0
  6 10  1  1  0  0  0
 12  6  1  0  0  0  0
  8  7  1  0  0  0  0
 13 11  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00330

> <SMILES>
CC[C@@H](CO)NCCN[C@@H](CC)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1

> <INCHI_KEY>
InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.46924534542113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
204.183778022

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H24N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.059291071333333153

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MASS>
204.3098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.421967964187893

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.819909118674012

> <JCHEM_PKA_STRONGEST_BASIC>
9.551704261347783

> <JCHEM_POLAR_SURFACE_AREA>
64.52

> <JCHEM_REFRACTIVITY>
57.888000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethambutol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00330

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethambutol

> <SYNONYMS>
(+)-2,2'-(ethylenediimino)di-1-butanol; (+)-ethambutol; (+)-S,S-ethambutol; EMB; Etambutol; Etambutolo; Ethambutolum; S,S-Ethambutol

> <BRANDS>
Etibi; Myambutol; Tibutol

> <SALTS>
Ethambutol Hydrochloride

$$$$


definition_checksum: 05a8a38bd644c8fb4946f826ac04d908
format: sdf
definition:
  Mrv0541 02231214362D          

  9  8  0  0  0  0            999 V2000
   -3.1875    1.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    0.1063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    1.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.1063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  2  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00331

> <SMILES>
CN(C)C(=N)NC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)

> <INCHI_KEY>
InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.427402057461823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
129.101445377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11N5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-carbamimidamido-N,N-dimethylmethanimidamide

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-0.9184292649999999

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
129.1636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.325150598106353

> <JCHEM_POLAR_SURFACE_AREA>
88.99

> <JCHEM_REFRACTIVITY>
56.642700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metformin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00331

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metformin

> <SYNONYMS>
Dimethylbiguanid; Haurymellin; Metformin; Metformina; Metformine; Metformine pamoate; Metforminum; N,N-Dimethylimidodicarbonimidic diamide

> <BRANDS>
Apo-Metformin; Fortamet; Gen-Metformin; Glucophage; Glucophage XR; Glumetza; Mylan-Metformin; Novo-Metformin; Nu-Metformin; PMS-Metformin; Ran-Metformin; Ratio-Metformin; Riomet; Sandoz Metformin; Teva-Metformin

> <SALTS>
Metformin Hydrochloride

$$$$


definition_checksum: 948532faa57a434791ab48d85df0a772
format: sdf
definition:
  Mrv0541 04191212112D          

 27 28  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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -2.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6413   -2.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2124   -2.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1831   -1.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -1.7333    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
   -0.7542   -2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -2.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -2.5833    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  2  4  2  0  0  0  0
  6  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  8  1  0  0  0  0
  9 10  1  0  0  0  0
 18 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 16 13  1  0  0  0  0
 13 17  1  0  0  0  0
 16 14  1  0  0  0  0
 14 18  1  0  0  0  0
 17 15  1  1  0  0  0
 18 26  1  1  0  0  0
 17 22  1  0  0  0  0
 22 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  1  0  0  0
M  CHG  2  22   1  27  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00332

> <SMILES>
[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)C1=CC=CC=C1)[N@+]2(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21+;

> <INCHI_KEY>
InChIKey=LHLMOSXCXGLMMN-VVQPYUEFSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42511300785574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
411.140906478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30BrNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S,8R)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-8-ium bromide

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-1.8177126204717458

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MASS>
412.361

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.14573979457521

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7350534138528033

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
105.8974

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ipratropium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00332

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ipratropium bromide

> <BRANDS>
Aerovent; Apovent; Atronase; Atrovent; AtroventHFA; Ipraxa; Ipvent; Rhinovent; Rinatec; Rinovagos

> <SALTS>
Ipratropium bromide monohydrate

$$$$


name: 333
definition_checksum: adf418589946c2e754fe7010a81651c7
format: sdf
definition:
333
  Mrv0541 02231214362D          

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

> <DATABASE_ID>
DB00333

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3

> <INCHI_KEY>
InChIKey=USSIQXCVUWKGNF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.291649736892055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.209264491

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27NO

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
5.007171635333333

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
309.4452

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.780818634444923

> <JCHEM_PKA_STRONGEST_BASIC>
9.117210098088941

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
97.26890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methadone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00333

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methadone

> <SYNONYMS>
(+/-)-Methadone; (±)-methadone; 6-Dimethylamino-4,4-diphenyl-3-heptanone; dl-Methadone

> <BRANDS>
Adolan; Depridol; DISKETS; Dolophine; Heptadon; Heptanon; Ketalgin; Mephenon; METHADOSE; Physeptone

> <SALTS>
Methadone Hydrochloride

$$$$


definition_checksum: d974966b39d3e96312bca8e89497f3c1
format: sdf
definition:
  Mrv0541 04191212112D          

 22 25  0  0  0  0            999 V2000
    0.8062   -0.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -2.2926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -2.5285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    0.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814    1.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
 11 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  9  8  1  0  0  0  0
 11 13  1  0  0  0  0
  3 11  2  0  0  0  0
 12  3  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  2  0  0  0  0
  2 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00334

> <SMILES>
CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3

> <INCHI_KEY>
InChIKey=KVWDHTXUZHCGIO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.37184031437682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
312.14086735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),5,8,10,12-hexaene

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.3884950820000004

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
312.432

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.174461666971585

> <JCHEM_PKA_STRONGEST_BASIC>
7.242439871833076

> <JCHEM_POLAR_SURFACE_AREA>
30.870000000000005

> <JCHEM_REFRACTIVITY>
93.87369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zyprexa

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00334

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Olanzapine

> <SYNONYMS>
2-methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine; Olanzapin; Olanzapine; Olanzapinum

> <BRANDS>
Aedon; Amulsin; Apisco; Apsico; Arkolamyl; Caprilon; CO Olanzapine; Deprex; Dominazol; Dopin; Egolanza; Elynza; Frenial; Jolyon-MD; Kozylex; Lanopin; Lanzapin; Lanzep; Lapenza; Lapozan; Lazapix; Zyprexa

> <SALTS>
Olanzapine pamoate

$$$$


name: 335
definition_checksum: 9639050077db3ee66aeee8d8609960eb
format: sdf
definition:
335
  Mrv0541 02231214362D          

 19 19  0  0  1  0            999 V2000
    4.5080   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.9972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.1722    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 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 19  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 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
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00335

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)

> <INCHI_KEY>
InChIKey=METKIMKYRPQLGS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.98303657467324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
266.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N2O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.4250248483333329

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MASS>
266.3361

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.950096479624769

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078504032517479

> <JCHEM_PKA_STRONGEST_BASIC>
9.66616624308163

> <JCHEM_POLAR_SURFACE_AREA>
84.58

> <JCHEM_REFRACTIVITY>
73.5053

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atenolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00335

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Atenolol

> <SYNONYMS>
1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol; 2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide; 4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide

> <BRANDS>
Myocord; Normiten; Tenormin

$$$$


name: 336
definition_checksum: c712f614658b881cb42a955dde4bdb16
format: sdf
definition:
336
  Mrv0541 02231214362D          

 14 14  0  0  0  0            999 V2000
    3.7150   -0.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.1275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0915   -1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0062    1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -0.4245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7801    0.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647   -0.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    0.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025    0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670   -0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1777    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00336

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+

> <INCHI_KEY>
InChIKey=IAIWVQXQOWNYOU-FPYGCLRLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.923786043616794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
198.0389047

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(E)-[(5-nitrofuran-2-yl)methylidene]amino]urea

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.13506338633333326

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MASS>
198.1362

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.07135012764101

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.79265995371326

> <JCHEM_PKA_STRONGEST_BASIC>
-1.969843325844205

> <JCHEM_POLAR_SURFACE_AREA>
126.44

> <JCHEM_REFRACTIVITY>
45.21059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-[(5-nitrofuran-2-yl)methylidene]aminourea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00336

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nitrofural

> <SYNONYMS>
Furacilin; Nitrofurazone

> <BRANDS>
Furacin; Furaderm

$$$$


name: 337
definition_checksum: 69127cdc1c92ccf9141d18abdafae253
format: sdf
definition:
337
  Mrv0541 02231214362D          

 58 61  0  0  1  0            999 V2000
    9.4257   -1.0135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1327   -1.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555   -2.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -1.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192   -0.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    1.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297   -0.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    2.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176    1.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    2.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9465    0.7888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358   -1.0040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9424   -1.4411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5434   -1.8160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9555   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.5769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7409   -1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5130   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    0.5774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2320    1.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3050    0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9370    0.3293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9451   -0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9465   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185   -0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7937   -0.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2320    2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6610    1.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    2.0263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0885    2.4388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9465    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6610    2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8977    1.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0853    1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    2.0263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5176    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -2.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    1.2013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8030    2.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3442    0.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -0.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176    0.5513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 32  1  1  1  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
 16  3  1  6  0  0  0
  3 45  1  0  0  0  0
 19  4  1  1  0  0  0
  4 46  1  0  0  0  0
 18  5  1  6  0  0  0
  6 35  1  0  0  0  0
  6 43  1  0  0  0  0
  7 23  2  0  0  0  0
 28  8  1  1  0  0  0
  8 55  1  0  0  0  0
  9 30  2  0  0  0  0
 42 10  1  1  0  0  0
 11 43  2  0  0  0  0
 12 52  2  0  0  0  0
 13 25  1  0  0  0  0
 13 30  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 57  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  6  0  0  0
 16 17  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 39  1  6  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  1  0  0  0
 25 33  1  0  0  0  0
 25 43  1  0  0  0  0
 25 58  1  1  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 44  1  0  0  0  0
 31 32  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  1  0  0  0
 36 42  1  0  0  0  0
 36 49  1  6  0  0  0
 37 38  1  0  0  0  0
 40 41  2  0  0  0  0
 41 51  1  0  0  0  0
 42 47  1  0  0  0  0
 44 50  2  0  0  0  0
 44 53  1  0  0  0  0
 47 52  1  0  0  0  0
 48 50  1  0  0  0  0
 48 52  1  0  0  0  0
 48 54  1  6  0  0  0
 54 56  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00337

> <SMILES>
[H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@@H](C)[C@@H](O)CC(=O)[C@H](CC)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@H](Cl)[C@@H](C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18-,26-20+/t25-,27+,28-,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1

> <INCHI_KEY>
InChIKey=KASDHRXLYQOAKZ-KDCWXYOMSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
87.86845296794988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
809.44808973

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H68ClNO11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,13S,14S,17R,21S,23S,24R,25S,27R)-12-[(1E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
6.808131370666668

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MASS>
810.453

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.66327647637415

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955625146449202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9370881455248625

> <JCHEM_POLAR_SURFACE_AREA>
158.13000000000002

> <JCHEM_REFRACTIVITY>
214.02620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,13S,14S,17R,21S,23S,24R,25S,27R)-12-[(1E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00337

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pimecrolimus

> <SYNONYMS>
33-Epi-chloro-33-desoxyascomycin; Pimecrolimus; Pimecrolimusum

> <BRANDS>
Aregen; Elidel; Rizan

$$$$


name: 338
definition_checksum: 3f773eaebcbc5bb52f9592d3272ab68c
format: sdf
definition:
338
  Mrv0541 02231214362D          

 24 26  0  0  1  0            999 V2000
    6.5951    0.4967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4827   -1.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    1.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.1672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451    0.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4827   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00338

> <SMILES>
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)

> <INCHI_KEY>
InChIKey=SUBDBMMJDZJVOS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.454520814351625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
345.114712179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methane]sulfinyl}-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.433509123333334

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
345.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.286998382270014

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.294157685436993

> <JCHEM_PKA_STRONGEST_BASIC>
4.772761279525659

> <JCHEM_POLAR_SURFACE_AREA>
77.10000000000001

> <JCHEM_REFRACTIVITY>
93.66229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-3H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00338

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Omeprazole

> <SYNONYMS>
OMEP; OMP; OMZ

> <BRANDS>
Antra; Audazol; Belmazol; Ceprandal; Danlox; Desec; Elgam; Emeproton; Gasec; Gastrimut; Gastroloc; Indurgan; Inhibitron; Logastric; Losec; Mepral; Mopral; Olexin; Omapren; Omepral; Omeprazon; Omeprol; Omezol; Omisec; Omizac; Ortanol; Parizac; Prazidec; Prazolit; Prilosec; Procelac; Ramezol; Regulacid; Sanamidol; Ulceral; Ulcesep; Ultop; Zegerid; Zepral

> <SALTS>
Omeprazole magnesium ; Omeprazole sodium

$$$$


name: 339
definition_checksum: 2684e00784f042f0c172060675f26de7
format: sdf
definition:
339
  Mrv0541 02231214362D          

  9  9  0  0  0  0            999 V2000
    2.8075   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00339

> <SMILES>
NC(=O)C1=NC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)

> <INCHI_KEY>
InChIKey=IPEHBUMCGVEMRF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.129502154128042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
123.043261797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H5N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrazine-2-carboxamide

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-1.2256084179999998

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MASS>
123.1127

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.059008881019967

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6764415978416957

> <JCHEM_POLAR_SURFACE_AREA>
68.87

> <JCHEM_REFRACTIVITY>
30.450599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrazinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00339

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pyrazinamide

> <SYNONYMS>
2-carbamylpyrazine; 2-pyrazinecarboxamide; Aldinamide; Pirazinamida; Pirazinamide; Pyrazinamid; Pyrazinamide; Pyrazinamidum; Pyrazine carboxamide; pyrazine-2-carboxamide; Pyrazineamide; Pyrazinecarboxamide; Pyrazinoic acid amide; Pyrizinamide

> <BRANDS>
Piraldina; Prazina; Pyrafat; Pyrazide; Tebrazid; Tisamid

$$$$


name: 4167
definition_checksum: 448158a8b3746dc75de0048fab766860
format: sdf
definition:
4167
  Mrv0541 02231214362D          

 22 25  0  0  1  0            999 V2000
    3.8495   -2.4607    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.6643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  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
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00340

> <SMILES>
CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3

> <INCHI_KEY>
InChIKey=MJFJKKXQDNNUJF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67272790919802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.155120431

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23NS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.064776443

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MASS>
309.468

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.340653072499961

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
97.16840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methixene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00340

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metixene

> <SYNONYMS>
Metixeno; Metixenum

> <BRANDS>
Cholinfall; Methixart; Tremaril; Tremarit

> <SALTS>
Metixene hydrochloride

$$$$


name: 341
definition_checksum: fbbb366d628b5935888afcd760027ee5
format: sdf
definition:
341
  Mrv0541 02231214362D          

 27 29  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
    5.2224    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 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  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
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00341

> <SMILES>
OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)

> <INCHI_KEY>
InChIKey=ZKLPARSLTMPFCP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.878150049336554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
388.155370383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25ClN2O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
0.8598093028281057

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
388.888

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.596630966769094

> <JCHEM_PKA_STRONGEST_BASIC>
7.789172195841928

> <JCHEM_POLAR_SURFACE_AREA>
53.010000000000005

> <JCHEM_REFRACTIVITY>
106.86650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetirizine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00341

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cetirizine

> <SYNONYMS>
Cetirizin; Cetirizina; Cetirizinum

> <BRANDS>
Alerlisin; Cetryn; Formistin; Hitrizin; Reactine; Virlix; Zirtek; Zyrlex; Zyrtec

$$$$


name: 343
definition_checksum: c63b50de48cdb5508c9682ec1bc552a0
format: sdf
definition:
343
  Mrv0541 02231214372D          

 29 31  0  0  1  0            999 V2000
    3.3901   -0.5861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    0.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483   -0.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727    3.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603   -1.3904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1183   -2.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    0.0589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7295    0.0589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2439   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053   -1.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4733   -1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -1.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239    0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954   -2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307    2.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  9  2  1  1  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
  9 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00343

> <SMILES>
COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1

> <INCHI_KEY>
InChIKey=HSUGRBWQSSZJOP-RTWAWAEBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.64570149671696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
414.16132802

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.7272518843333335

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
414.518

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.860751889993132

> <JCHEM_PKA_STRONGEST_BASIC>
8.175280193715892

> <JCHEM_POLAR_SURFACE_AREA>
59.080000000000005

> <JCHEM_REFRACTIVITY>
114.36630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00343

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diltiazem

> <BRANDS>
Acalix; Adizem; Altiazem; Anoheal; Calcicard; Cardizem; Cartia; Cartia XT; Dilacor; Dilacor-XR; Dilcontin; Dilrene; DILT-CD; Diltia XT; Dilticard; DILTZAC; Dilzem; Herbesser; Incoril AP; Masdil; Surazem; TAZTIA; Tiazac; Viazem

> <SALTS>
Diltiazem hydrochloride

$$$$


name: 344
definition_checksum: c58702200f11dd7f84be0d7a24458207
format: sdf
definition:
344
  Mrv0541 02231214372D          

 20 22  0  0  0  0            999 V2000
    2.5989   -1.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542    1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007    1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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
  2  5  1  0  0  0  0
  3  6  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  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  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
 12 13  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00344

> <SMILES>
CNCCCC1C2=CC=CC=C2C=CC2=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/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3

> <INCHI_KEY>
InChIKey=BWPIARFWQZKAIA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.60441131093086

> <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-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl}propyl)amine

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.496811469000001

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MASS>
263.3767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.54323028083324

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
87.30340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
protriptyline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00344

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Protriptyline

> <SYNONYMS>
3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-amine; Protriptilina; Protriptylin; Protriptyline; Protriptylinum

> <BRANDS>
Protriptyline Hydrochloride; Triptil; Vivactil

$$$$


name: 2148
definition_checksum: 3ff398729288df63a0912ed51ffadb40
format: sdf
definition:
2148
  Mrv0541 02231214372D          

 14 14  0  0  0  0            999 V2000
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8876    0.0000 O   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
    3.0790    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    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
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00345

> <SMILES>
NC1=CC=C(C=C1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

> <INCHI_KEY>
InChIKey=HSMNQINEKMPTIC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.128208896184375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
194.069142196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-aminophenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-1.0117887597271258

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
194.1873

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.848287599586381

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7016792553104243

> <JCHEM_PKA_STRONGEST_BASIC>
4.242375375001715

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
50.81810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminohippurate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00345

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aminohippurate

> <SYNONYMS>
Aminohippuric acid; PAH; para-aminohippurate; para-aminohippuric acid 

> <SALTS>
Aminohippurate Sodium

$$$$


name: 2092
definition_checksum: e1a55b4da230ccc9e89273bc885af949
format: sdf
definition:
2092
  Mrv0541 02231214372D          

 28 30  0  0  1  0            999 V2000
    2.2021    0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5841   -0.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5841    0.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    0.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    0.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    0.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9571   -0.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   -1.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9571    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712   -0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5809   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5809    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  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
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00346

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)

> <INCHI_KEY>
InChIKey=WNMJYKCGWZFFKR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.708839226430484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
389.206304377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27N5O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}oxolane-2-carboxamide

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.1875362089999997

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
389.4488

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.63969532465731

> <JCHEM_PKA_STRONGEST_BASIC>
7.303379443951849

> <JCHEM_POLAR_SURFACE_AREA>
111.83000000000001

> <JCHEM_REFRACTIVITY>
107.11410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alfuzosin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00346

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Alfuzosin

> <SYNONYMS>
(±)-N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro-2-furamide ; Alfuzosin; Alfuzosina; Alfuzosine; Alfuzosinum; N-[3-[(4-amino-6,7-dimethoxy-quinazolin-2-yl)- methyl-amino]propyl] tetrahydrofuran- 2-carboxamide

> <BRANDS>
Alcinin; Alfasin XR; Alfetim; Alfoo; Alfu; Alfuran; Alfusozina; Flotral; Fual; Profuzo; Rantral; Uriten; Uroxatral; Xantral; Xatral; Xelflo; Zatral

> <SALTS>
Alfuzosin Hydrochloride

$$$$


name: 347
definition_checksum: 6ca18e760e64f2d489ec696e2f0229fc
format: sdf
definition:
347
  Mrv0541 02231214372D          

 10 10  0  0  0  0            999 V2000
    2.6897    0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -0.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -1.4598    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  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00347

> <SMILES>
CN1C(=O)OC(C)(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3

> <INCHI_KEY>
InChIKey=IRYJRGCIQBGHIV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.58846152502696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
143.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.5041463303333331

> <ALOGPS_LOGS>
0.17

> <JCHEM_MASS>
143.1406

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
46.61000000000001

> <JCHEM_REFRACTIVITY>
33.200199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethadione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00347

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trimethadione

> <SYNONYMS>
Trimethadion; Triméthadione; Trimethadionum; Trimethinum; Troxidone

> <BRANDS>
Minoale; Tridione

$$$$


name: 348
definition_checksum: 35133625c81b48b670cf4cb79c9236e0
format: sdf
definition:
348
  Mrv0541 02231214372D          

 23 24  0  0  0  0            999 V2000
    3.7935   -2.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 N   0  3  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
    5.9370    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2375    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
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00348

> <SMILES>
[O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2

> <INCHI_KEY>
InChIKey=OUBCNLGXQFSTLU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.736164608656512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
329.05110705

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10F3NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-nitro-4-(trifluoromethyl)phenyl]carbonyl}cyclohexane-1,3-dione

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
3.1276615006666666

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
329.2281

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7114778153469925

> <JCHEM_PKA_STRONGEST_BASIC>
-7.305852447977973

> <JCHEM_POLAR_SURFACE_AREA>
97.03

> <JCHEM_REFRACTIVITY>
72.3478

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitisinone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00348

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nitisinone

> <BRANDS>
Orfadin

$$$$


name: 349
definition_checksum: 178957e2cf107da76326ef30faf3e012
format: sdf
definition:
349
  Mrv0541 02231214372D          

 21 23  0  0  0  0            999 V2000
    2.8172   -2.3593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1124    1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    2.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595   -1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00349

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3

> <INCHI_KEY>
InChIKey=CXOXHMZGEKVPMT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.066074049985147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
300.066555377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2,4-dione

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.554375973333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
300.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.068303914570974

> <JCHEM_PKA_STRONGEST_BASIC>
-6.723067238972568

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
80.29860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clobazam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00349

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Clobazam

> <SYNONYMS>
1-phenyl-5-methyl-8-chloro-1,2,4,5-tetrahydro-2,4-dioxo-3H-1,5-benzodiazepine; 7-Chloro-1-methyl-5-phenyl-1,5-dihydro-benzo[b][1,4]diazepine-2,4-dione; Clobazam; Clobazamum

> <BRANDS>
Aedon; Castilium; Clobam; Clobamax; Frisium; Grifoclobam; Mystan; Noiafren; Onfi; Sederlona; Urbanil; Urbanol; Urbanyl; Venium

$$$$


definition_checksum: 200ca1ea84489f7eb125c924d3f6ab38
format: sdf
definition:
 
  Mrv0541 02231214372D          
 
 15 16  0  0  0  0            999 V2000
   15.5389  -10.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2531   -9.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5389  -10.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8283   -9.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9673  -10.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2531   -8.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8283  -11.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1105  -10.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6815   -9.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9673   -8.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1105  -10.9965    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.8283  -12.2392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3963   -9.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6815   -8.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178  -11.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  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
  7 11  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
 11 15  1  0  0  0  0
  8 11  2  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  2  11   1  15  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00350

> <SMILES>
NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)

> <INCHI_KEY>
InChIKey=ZFMITUMMTDLWHR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.926640072836022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
209.127660127

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-4-(piperidin-1-yl)pyrimidin-1-ium-1-olate

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.3007928796666661

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
209.2483

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.777507709994545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.219512895470881

> <JCHEM_PKA_STRONGEST_BASIC>
4.343175123877362

> <JCHEM_POLAR_SURFACE_AREA>
93.63

> <JCHEM_REFRACTIVITY>
60.7351

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rogaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00350

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Minoxidil

> <SYNONYMS>
2,4-Diamino-6-piperidinopyrimidine 3-oxide; 6-Piperidin-1-ylpyrimidine-2,4-diamine 3-oxide; Minossidile; Minoxidil; Minoxidilum

> <BRANDS>
Alostil; Apo-Gain; Avogain; Lipogaine; Loniten; Lonolox; Minodyl; Minoxigaine; Minoximen; Mintop; Regaine; Rogaine; Theroxidil; Tricoxidil; Vanarex

$$$$


definition_checksum: 37255a45415ec25ab87fc1f8a5a27392
format: sdf
definition:
  Mrv0541 08191312242D          

 30 33  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  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.9661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0189    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0189   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    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
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    3.7556    0.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    2.2170    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
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 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  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
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 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
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 12 22  1  0  0  0  0
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 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
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00351

> <SMILES>
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1

> <INCHI_KEY>
InChIKey=URXWVWVPMJSAJD-KOORYGTMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.32953407519696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
370.214409448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H30O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.4803830313333326

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MASS>
370.4819

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.941994708712397

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.826315024714248

> <JCHEM_PKA_STRONGEST_BASIC>
-4.771166666393758

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
104.37339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
megestat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00351

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Megestrol acetate

> <SYNONYMS>
17-Acetoxy-6-methylpregna-4,6-diene-3,20-dione; 17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione 17-acetate; 17α-Acetoxy-6-dehydro-6-methylprogesterone; 17α-Hydroxy-6-methylpregna-4,6-diene-3,20-dione acetate; 6-Dehydro-6-methyl-17α-acetoxyprogesterone; 6-Methyl-17α-acetoxypregna-4,6-diene-3,20-dione; 6-Methyl-17α-hydroxy-delta(sup 6)-progesterone acetate; 6-Methyl-6-dehydro-17α-acetoxyprogesterone; 6-Methyl-delta(sup 4,6)-pregnadien-17α-ol-3,20-dione acetate; 6-Methyl-delta(sup 6)-dehydro-17α-acetoxyprogesterone; MGA

> <BRANDS>
Maygace; Megace; Megace ES; Megestil

$$$$


name: 2723601
definition_checksum: e79703709a86c80db93ccd8f2479e528
format: sdf
definition:
2723601
  Mrv0541 02231214372D          

 11 12  0  0  0  0            999 V2000
    3.5220    1.4933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00352

> <SMILES>
NC1=NC(=S)C2=C(N1)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

> <INCHI_KEY>
InChIKey=WYWHKKSPHMUBEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.645580884623488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
167.026565875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H5N5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6,7-dihydro-3H-purine-6-thione

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.34946934999999996

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
167.192

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.254381575136076

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.526449965810505

> <JCHEM_PKA_STRONGEST_BASIC>
3.7004519894928056

> <JCHEM_POLAR_SURFACE_AREA>
79.09

> <JCHEM_REFRACTIVITY>
46.891999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thioguanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00352

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tioguanine

> <SYNONYMS>
2-amino-1H-purine-6(7H)-thione; 2-aminopurine-6-thiol; Thioguanine; Tioguanin; Tioguanine; Tioguaninum

> <BRANDS>
Lanvis; Tabloid; Tioguanina; Tioguanine

$$$$


name: 8226
definition_checksum: 80982bb93b40235ffb1be16a9937035e
format: sdf
definition:
8226
  Mrv0541 02231214372D          

 26 29  0  0  1  0            999 V2000
    3.0853    0.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    3.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993    0.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -3.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    1.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -0.6021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2715   -1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7005   -1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    0.2628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2584    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7005   -1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715   -1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993   -3.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103   -2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142   -3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.9073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3661    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960   -0.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
 22  5  1  1  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
  9 17  1  1  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  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>
DB00353

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1

> <INCHI_KEY>
InChIKey=UNBRKDKAWYKMIV-QWQRMKEZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.72984221073561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
339.194677059

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.5932183806666667

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
339.4314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.94889202988126

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.997192550970546

> <JCHEM_PKA_STRONGEST_BASIC>
7.927308778613017

> <JCHEM_POLAR_SURFACE_AREA>
68.36

> <JCHEM_REFRACTIVITY>
99.5759

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylergonovine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00353

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methylergometrine

> <SYNONYMS>
9,10-Didehydro-N-[1-(hydroxymethyl)-propyl]-D-lysergamide; D-lysergic acid 1-butanolamide; Methergine; Methylergobasin; Methylergometrin; Méthylergométrine; Methylergometrine; Methylergometrinum; Methylergonovine; Metilergometrina

> <BRANDS>
Basofortina; Bledstop; Demergin; Ergogin; Ergomed; Ergomin; Ergotyl; Expogin; Glomethyl; Ingagen-M; Mem; Mergot; Mergotrex; Metenarin; Metermin; Méthergin; Methergin; Methergine; Metherinal; Metherspan; Methovin; Methylergobrevin; Methylergometrin; Metilat; Metiler; Metilergometrina; Metrine; Metrol; Metvell; Myomergin; Myometril; Neo-ergo; Partan M; Pospargin; Satergin; Usamema; Utergin; Uterine; Uterjin; Uterowin; Utesel

> <SALTS>
Methylergometrine maleate; Methylergonovine tartrate

$$$$


name: 354
definition_checksum: 52270bc7d6fd008246e16ff212dde415
format: sdf
definition:
354
  Mrv0541 02231214372D          

 31 34  0  0  1  0            999 V2000
    1.6500   -3.6573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    2.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00354

> <SMILES>
CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3

> <INCHI_KEY>
InChIKey=MOYGZHXDRJNJEP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.928621941748474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
432.233226773

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H33ClN2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
7.419576413666666

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MASS>
433.028

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.041340261526997

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
133.01690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
buclizine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00354

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Buclizine

> <SYNONYMS>
Buclizina; Buclizinum

> <BRANDS>
Bucladin; Bucladin-S; Longifene Syrup

> <SALTS>
Buclizine hydrochloride

$$$$


definition_checksum: a66a68d9264836a3eba310d568cc482e
format: sdf
definition:
  Mrv0541 04191212122D          

 28 29  0  0  0  0            999 V2000
   -0.7366    1.7384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0884    1.7384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0884    0.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    0.3300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551   -0.2533    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2684    0.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    2.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    2.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    2.9759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    0.6585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    1.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    3.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    5.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    4.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    3.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    1.3259    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  4  9  2  0  0  0  0
  2 10  1  6  0  0  0
  1 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  CHG  2   6  -1  28   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00355

> <SMILES>
C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(=O)O)\C2=CSC([NH3+])=N2)C(=O)N1S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1

> <INCHI_KEY>
InChIKey=WZPBZJONDBGPKJ-VEHQQRBSSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94111355515071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
435.051853925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17N5O8S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-3-[(2Z)-2-(2-azaniumyl-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-methyl-4-oxoazetidine-1-sulfonate

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-3.079000158387988

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
435.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8655353015490674

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8779534025021123

> <JCHEM_PKA_STRONGEST_BASIC>
4.136797662949275

> <JCHEM_POLAR_SURFACE_AREA>
206.02999999999997

> <JCHEM_REFRACTIVITY>
102.0944

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-[(2Z)-2-(2-aminio-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-methyl-4-oxoazetidine-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00355

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aztreonam

> <SYNONYMS>
2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl) -2- {[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino} -2- oxoethylidene]amino}oxy)-2-methylpropanoic acid; Aztreonam; Aztréonam; Aztreonamum

> <BRANDS>
Azactam; Azenam; Aztram; Aztreo; Aztreonam; Bencipen; Cayston; Primbactam; Trezam; Vebac

> <SALTS>
Aztreonam Lysine

$$$$


name: 2733
definition_checksum: c16cdcec06775d8a7e338709273aa074
format: sdf
definition:
2733
  Mrv0541 02231214372D          

 11 12  0  0  0  0            999 V2000
    1.6500    0.6625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -0.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  6  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 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00356

> <SMILES>
ClC1=CC2=C(OC(=O)N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

> <INCHI_KEY>
InChIKey=TZFWDZFKRBELIQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.93950345990999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
168.993056084

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H4ClNO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-2,3-dihydro-1,3-benzoxazol-2-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.9356712949999997

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
169.565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.390750101816508

> <JCHEM_PKA_STRONGEST_BASIC>
-2.17284617303016

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
41.069

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorzoxazone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00356

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chlorzoxazone

> <SYNONYMS>
2-hydroxy-5-chlorobenzoxazole; 5-chloro-2(3H)-benzoxazolone; 5-chloro-3H-benzooxazol-2-one; 5-chlorobenzoxazolin-2-one; Chlorzoxane; Chlorzoxazon; Chlorzoxazone; Chlorzoxazonum; Clorzoxazona; Clorzoxazone

> <BRANDS>
Lorzone; Myoflexin; Paraflex; Parafon Forte; Parafon Forte DSC; Relaxazone; Remular; Remular-S; Solaxin; Strifon Forte DSC

$$$$


name: 357
definition_checksum: 6a7cdf2bc3169b6ae6bd3df10309fcbe
format: sdf
definition:
357
  Mrv0541 02231214372D          

 17 18  0  0  1  0            999 V2000
    1.6500   -0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    2.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.7306    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 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  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
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00357

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)

> <INCHI_KEY>
InChIKey=ROBVIMPUHSLWNV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.69437825775205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
232.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.2995443679999998

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
232.2783

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.691994943069611

> <JCHEM_PKA_STRONGEST_BASIC>
4.277498607689634

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
65.35430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminoglutethimide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00357

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aminoglutethimide

> <SYNONYMS>
2-(p-Aminophenyl)-2-ethylglutarimide; Aminoglutethimid; Aminoglutéthimide; Aminoglutethimide; Aminoglutethimidum; Aminoglutetimida; Aminoglutetimide; Dl-Aminoglutethimide; Elipten; P-Aminoglutethimide

> <BRANDS>
Cytadren; Mamomit; Orimeten; Rogluten

$$$$


name: 358
definition_checksum: 73636c64b6793ea5665f66cf6c5a4e11
format: sdf
definition:
358
  Mrv0541 02231214372D          

 26 28  0  0  1  0            999 V2000
    1.9520   -0.5088    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6357    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109   -2.0673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -2.0863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263   -2.9018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00358

> <SMILES>
OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2

> <INCHI_KEY>
InChIKey=XEEQGYMUWCZPDN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.733860994207166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
378.116682374

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16F6N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2,8-bis(trifluoromethyl)quinolin-4-yl](piperidin-2-yl)methanol

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
4.110594849666667

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
378.3122

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.78584066742593

> <JCHEM_PKA_STRONGEST_BASIC>
9.462172068313652

> <JCHEM_POLAR_SURFACE_AREA>
45.15

> <JCHEM_REFRACTIVITY>
82.57740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mefloquine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00358

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mefloquine

> <SYNONYMS>
[(R*,S*)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol; Mefloquin; Mefloquina; Méfloquine; Mefloquine; Mefloquinum

> <BRANDS>
Eloquine; Facital; Falcital; Lariam; Larimef; Mefax; Mefliam; Meflon; Mefloquina; Mefloquine; Mefque; Mephaquin; Mephaquin Lactab; Mequin; Mqf; Suton; Tropicur

> <SALTS>
Mefloquine Hydrochloride

$$$$


name: 359
definition_checksum: 618938498aea6a5c02b227b2e62426d9
format: sdf
definition:
359
  Mrv0541 02231214372D          

 17 18  0  0  0  0            999 V2000
    2.4751    0.5404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00359

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)

> <INCHI_KEY>
InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.391364892131367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
250.052446274

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10N4O2S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.38726080800000007

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
250.277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.989915444982717

> <JCHEM_PKA_STRONGEST_BASIC>
2.013677898293487

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
64.20090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfadiazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00359

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfadiazine

> <SYNONYMS>
2-sulfanilamidopyrimidine; 2-sulfanilylaminopyrimidine; 4-amino-N-2-pyrimidinylbenzenesulfonamide; N1-2-pyrimidinylsulfanilamide; N1-2-pyrimidylsulfanilamide; Sulfapyrimidine; Sulphadiazine

> <BRANDS>
Adiazine

$$$$


name: 360
definition_checksum: 645b6ccfb62862dc3e010a947533fb95
format: sdf
definition:
360
  Mrv0541 02231214372D          

 17 18  0  0  1  0            999 V2000
    3.5216   -1.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -0.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    1.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022    1.1239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496   -0.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624    1.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00360

> <SMILES>
CC(O)C(O)C1CNC2=C(N1)C(=O)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)

> <INCHI_KEY>
InChIKey=FNKQXYHWGSIFBK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.398839436836887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
241.117489371

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(1,2-dihydroxypropyl)-1,4,5,6,7,8-hexahydropteridin-4-one

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-2.6621297606666667

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MASS>
241.2471

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.547146945355696

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.009284232625308

> <JCHEM_PKA_STRONGEST_BASIC>
3.577789067136157

> <JCHEM_POLAR_SURFACE_AREA>
132

> <JCHEM_REFRACTIVITY>
68.4334

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-1H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00360

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tetrahydrobiopterin

> <SYNONYMS>
(6R)-2-Amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(1H)-one; 5,6,7,8 Tetrahydrobiopterin; sapropterin

> <BRANDS>
BH4; Biopten; Kuvan

$$$$


definition_checksum: 7ab28e2c2604dd0e76987768c831bbdf
format: sdf
definition:
  Mrv0541 04191212122D          

 60 68  0  0  1  0            999 V2000
    8.3363  -26.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5554  -27.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3543  -27.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9126  -25.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111  -26.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9325  -26.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7627  -26.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0545  -26.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045  -25.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8687  -24.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8292  -25.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5205  -26.1714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2549  -25.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2936  -24.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5979  -24.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4807  -26.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7472  -27.3730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1233  -27.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4627  -27.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4674  -28.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1821  -29.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8941  -28.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806  -28.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6596  -27.4949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.5684  -28.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3418  -27.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0998  -26.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1624  -29.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2903  -28.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7968  -29.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 26 34  1  0  0  0  0
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 29 30  1  0  0  0  0
 34 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5  4  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
 12 16  1  0  0  0  0
  6  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17  8  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 26 37  1  1  0  0  0
  7  8  1  0  0  0  0
 28 38  1  6  0  0  0
 17 18  1  1  0  0  0
 30 39  1  6  0  0  0
 18 48  2  0  0  0  0
 39 40  1  0  0  0  0
  8  9  2  0  0  0  0
 29 41  1  1  0  0  0
 17 19  1  0  0  0  0
 41 42  1  0  0  0  0
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 42 43  2  0  0  0  0
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 42 44  1  0  0  0  0
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 27 46  1  1  0  0  0
 21 24  2  0  0  0  0
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 10 11  1  0  0  0  0
 23 22  2  0  0  0  0
 47 49  1  0  0  0  0
 22 19  1  0  0  0  0
 18 50  1  0  0  0  0
 23 24  1  0  0  0  0
 50 51  1  0  0  0  0
  5  6  1  0  0  0  0
 12 52  1  6  0  0  0
 14 53  1  0  0  0  0
  2  3  1  0  0  0  0
 53 54  1  0  0  0  0
 24 25  1  0  0  0  0
 34 55  1  6  0  0  0
 25 27  1  0  0  0  0
 28 56  1  0  0  0  0
 26 23  1  0  0  0  0
 38 57  2  0  0  0  0
 26 27  1  0  0  0  0
 38 58  1  0  0  0  0
  3  6  2  0  0  0  0
 58 59  1  0  0  0  0
  1  2  2  0  0  0  0
  9 60  1  0  0  0  0
 60 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00361

> <SMILES>
[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@@]2(O)C(=O)OC)[C@@]13[H])[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45+/m0/s1

> <INCHI_KEY>
InChIKey=GBABOYUKABKIAF-GHYRFKGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
84.69568470367211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
778.394164724

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C45H54N4O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,9R,10R,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(12S,14R)-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.648204366666668

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
778.9323

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.049389417207031

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.868410669211885

> <JCHEM_PKA_STRONGEST_BASIC>
8.718613643658665

> <JCHEM_POLAR_SURFACE_AREA>
133.87

> <JCHEM_REFRACTIVITY>
216.98749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,9R,10R,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(12S,14R)-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00361

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Vinorelbine

> <SYNONYMS>
5'-Noranhydrovinblastine; Vinorelbin; Vinorelbina; Vinorelbine; Vinorelbinum

> <BRANDS>
Bendarelbin; Eberelbin; Eunexon; Eurovinorelbin; Filcrin; Navelbin; Navelbine; Navildez; Navin; Navirel; Neocitec; Renovel; Riborelbin; Vilne; Vinelbine; Vinorayne; Vinorel; Vinorgen; Vinotel; Zinavin

> <SALTS>
Vinorelbine Ditartrate; Vinorelbine Tartrate

$$$$


name: 166548
definition_checksum: 596a88581f4d2bc691a686062eaa3c4c
format: sdf
definition:
166548
  Mrv0541 02231214372D          

 87 93  0  0  1  0            999 V2000
    8.3213    2.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846    1.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2830    1.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599   -2.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    3.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372   -1.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288   -1.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4287   -0.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    1.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    0.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2179   -3.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    2.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -2.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    0.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    2.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26  1  1  6  0  0  0
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 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
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 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  2  0  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 58 60  2  0  0  0  0
 59 60  1  0  0  0  0
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 62 64  2  0  0  0  0
 63 65  2  0  0  0  0
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 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 67 69  1  0  0  0  0
 68 70  2  0  0  0  0
 69 71  2  0  0  0  0
 70 71  1  0  0  0  0
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 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 73 75  1  0  0  0  0
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 75 77  2  0  0  0  0
 76 77  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00362

> <SMILES>
[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)[C@H](C[C@@H](O)[C@@H](O)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1

> <INCHI_KEY>
InChIKey=JHVAMHSQVVQIOT-MFAJLEFUSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
122.37763185616006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
1139.506293945

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C58H73N7O17

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
-1.4572171509999994

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
1140.2369

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.029550725960197

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.457179266012721

> <JCHEM_PKA_STRONGEST_BASIC>
-3.484584020108345

> <JCHEM_POLAR_SURFACE_AREA>
377.41999999999985

> <JCHEM_REFRACTIVITY>
292.29319999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anidulafungin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00362

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Anidulafungin

> <SYNONYMS>
(4R,5R)-4,5-Dihydroxy-N²-[[4''-(pentyloxy)-p-terphenyl-4-yl]carbonyl]-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4(p-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline cyclic (6->1)-peptide; Anidulafungin; Anidulafungina; Anidulafungine; Anidulafunginum; N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.09,13]heptacosan-18-yl]- 4-{4-[4-(pentyloxy)phenyl]phenyl}benzamide; V-Echinocandin

> <BRANDS>
Ecalta; Eraxis

$$$$


definition_checksum: 9a201e47531b008b1fe4ae6318375ed7
format: sdf
definition:
 
  Mrv0541 02231214372D          
 
 23 26  0  0  0  0            999 V2000
   13.5847   -8.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0879   -7.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2856   -6.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0296   -6.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4141   -8.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7692   -6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9382   -7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6915   -6.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8997   -6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7020   -7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2962   -7.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7236   -7.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3396   -7.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1706   -6.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3852   -6.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1389   -7.4474    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
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  6 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 13 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00363

> <SMILES>
CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3

> <INCHI_KEY>
InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.76978422413783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
326.129824335

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19ClN4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.400241024333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
326.823

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.900124965902936

> <JCHEM_PKA_STRONGEST_BASIC>
7.351009067472559

> <JCHEM_POLAR_SURFACE_AREA>
30.870000000000005

> <JCHEM_REFRACTIVITY>
97.35649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00363

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clozapine

> <SYNONYMS>
Clozapin; Clozapine; Clozapinum

> <BRANDS>
Azaleptine; Chlorpromazine; Cloment; Clonex; Clopin; Clopine; Clopsine; Clorazem; Clozapine; Clozaril; FazaClo; Lanolept; Lapenax; Leponex; Lodux; Lozapin; Luften; Mezapin; Refract; Refraxol; Sensipin; Sequax; Sizopin; Sizopril; Syclop; Syzopin; Tanyl; Uspen; VERSACLOZ; Zapen; Zapenia; Zapine; Ziproc; Zopin

$$$$


definition_checksum: 53b5a2acb071d5576d2222b887de4d72
format: sdf
definition:
  Mrv0541 02231214372D          

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 59 68  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00364

> <SMILES>
O[Al](O)OS(=O)(=O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O35S8.8Al.16H2O/c12-47(13,14)36-1-3-4(41-49(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35;;;;;;;;;;;;;;;;;;;;;;;;/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;;;;;;;;16*1H2/q;8*+3;;;;;;;;;;;;;;;;/p-24/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;;;;;;;;;;;;;;;;;;;;;/m1......................../s1

> <INCHI_KEY>
InChIKey=MNQYNQBOVCBZIQ-JQOFMKNESA-A

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
105.21644103261247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_EXACT_MASS>
1447.588619666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H28Al8O51S8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4S,5R,6R)-4,5-bis({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)-6-[({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)methyl]-2-{[(2R,3S,4S,5R)-3,4,5-tris({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)-2-[({[(dihydroxyalumanyl)oxy]sulfonyl}oxy)methyl]oxolan-2-yl]oxy}oxan-3-yl]oxy}sulfonyl)oxy]alumanediol

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-5.604899999999999

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
1448.682

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.959583816406283

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.533897691635719

> <JCHEM_PKA_STRONGEST_BASIC>
-3.045053234572781

> <JCHEM_POLAR_SURFACE_AREA>
772.1700000000006

> <JCHEM_REFRACTIVITY>
175.0943

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,3R,4S,5R,6R)-4,5-di{[(dihydroxyalumanyl)oxysulfonyl]oxy}-6-({[(dihydroxyalumanyl)oxysulfonyl]oxy}methyl)-2-{[(2R,3S,4S,5R)-3,4,5-tri{[(dihydroxyalumanyl)oxysulfonyl]oxy}-2-({[(dihydroxyalumanyl)oxysulfonyl]oxy}methyl)oxolan-2-yl]oxy}oxan-3-yl]oxysulfonyl}oxy)alumanediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00364

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sucralfate

> <SYNONYMS>
Hexadeca-μ-hydroxytetracosahydroxy[μ8-[1,3,4,6-tetra-O-sulfo-β-Dfructofuranosyl-α-D-glucopyranoside tetrakis(hydrogen sulfato)8-)]]hexadecaaluminum; Sucralfat; Sucralfate; Sucralfato; Sucralfatum

> <BRANDS>
Antepsin; Carafate; Sucramal; Sucraxol; Sulcrate; Ulcogant

$$$$


name: 3162
definition_checksum: 1183dd01af186967881c7eb2d79d8f9c
format: sdf
definition:
3162
  Mrv0541 02231214382D          

 20 21  0  0  1  0            999 V2000
    3.3001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.0000    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
    2.4751   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00366

> <SMILES>
CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3

> <INCHI_KEY>
InChIKey=HCFDWZZGGLSKEP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.090987574833864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
270.173213336

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethyl})amine

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.9619422236666666

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MASS>
270.3694

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.866417098578472

> <JCHEM_POLAR_SURFACE_AREA>
25.36

> <JCHEM_REFRACTIVITY>
82.23730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00366

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Doxylamine

> <SYNONYMS>
Dossilamina; Doxilminio; Doxylaminum

$$$$


name: 367
definition_checksum: 24de73ec8c9451a7371edae1eefbed22
format: sdf
definition:
367
  Mrv0541 02231214382D          

 27 30  0  0  1  0            999 V2000
    6.6263    1.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3614    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -0.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  6  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 19 23  3  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00367

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=WWYNJERNGUHSAO-XUDSTZEESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.72791797824078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
312.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.6617966023333337

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
312.4458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.27817248474075

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.909290746374918

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5260034647442402

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.0255

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levonorgestrel

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00367

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Levonorgestrel

> <SYNONYMS>
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy- 1,2,6,7,8,9,10,11,12,13,14,15,16, 17- tetradecahydrocyclopenta[a] phenanthren-3-one; 18-Methylnorethisterone; d(-)-Norgestrel; Levonorgestrel; Lévonorgestrel; Levonorgestrelum

> <BRANDS>
Jadelle; Levonelle; Medonor; Microlut; Microval; Mirena; Neogest; Next Choice; Norgeston; NorLevo; Norplant; Plan B; Postinor; Skyla

$$$$


name: 368
definition_checksum: 7bf57a399cd7a0afa147c17ec9c89ade
format: sdf
definition:
368
  Mrv0541 02231214382D          

 12 12  0  0  1  0            999 V2000
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  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>
DB00368

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1

> <INCHI_KEY>
InChIKey=SFLSHLFXELFNJZ-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.958808672908873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
169.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-0.6835133951859955

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MASS>
169.1778

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652756385089422

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500884650011601

> <JCHEM_PKA_STRONGEST_BASIC>
8.84847263942599

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
44.4557

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norepinephrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00368

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Norepinephrine

> <BRANDS>
Levophed

$$$$


name: 369
definition_checksum: 4df6adb29287e0c0ead62343bf1e47fa
format: sdf
definition:
369
  Mrv0541 02231214382D          

 18 18  0  0  1  0            999 V2000
    4.5080   -2.4751    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4125    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
    5.3330   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.4751    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
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  1  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  7 16  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00369

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=VWFCHDSQECPREK-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.443744856111607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
279.062021707

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14N3O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(2S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-3.413351889658639

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MASS>
279.187

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.904873659261004

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1871568476753072

> <JCHEM_PKA_STRONGEST_BASIC>
2.1509040654505562

> <JCHEM_POLAR_SURFACE_AREA>
145.68

> <JCHEM_REFRACTIVITY>
60.4279

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00369

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cidofovir

> <SYNONYMS>
({[(S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid; [[(S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]phosphonic acid ; Cidofovir; Cidofovirum

> <BRANDS>
Vistide

$$$$


name: 370
definition_checksum: 1c04c6a5737728e9af7991b2246fb1bd
format: sdf
definition:
370
  Mrv0541 02231214382D          

 20 23  0  0  1  0            999 V2000
    3.5989   -0.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -1.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085   -0.8565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -0.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124   -0.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957   -2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00370

> <SMILES>
CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3

> <INCHI_KEY>
InChIKey=RONZAEMNMFQXRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.350449061099543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
265.157897623

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8(13),9,11,15,17-hexaene

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.2079827549999997

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
265.3529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.668255157410684

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
82.65530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8(13),9,11,15,17-hexaene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00370

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mirtazapine

> <SYNONYMS>
6-Azamianserin; Mepirzapine; Mirtazapin; Mirtazapina; Mirtazapine; Mirtazapinum

> <BRANDS>
Avanza; Axit; Mirtabene; Mirtaz; Mirtazon; Norset; Promyrtil; Remergil; Remergon; Remeron; Remeron SolTab; Rexer; Zispin

$$$$


name: 371
definition_checksum: 3590c98380dcc3ff3b4b833ef176eb55
format: sdf
definition:
371
  Mrv0541 02231214382D          

 15 14  0  0  0  0            999 V2000
    6.3799   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00371

> <SMILES>
CCCC(C)(COC(N)=O)COC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)

> <INCHI_KEY>
InChIKey=NPPQSCRMBWNHMW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.653083876522018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
218.126657074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H18N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(carbamoyloxy)methyl]-2-methylpentyl carbamate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.9272528839999998

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
218.2502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.63114431855761

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.171696837219113

> <JCHEM_POLAR_SURFACE_AREA>
104.64

> <JCHEM_REFRACTIVITY>
53.03669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meprobamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00371

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Meprobamate

> <SYNONYMS>
Meprobamat; Meprobamato; Meprobamatum; Meprobamic acid

> <BRANDS>
Equanil; Meprospan; Miltown

$$$$


definition_checksum: 0f7f313f79754b68307b999b47d0d5a8
format: sdf
definition:
  Mrv0541 04191212122D          

 21 22  0  0  1  0            999 V2000
    8.2105  -13.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591  -13.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748  -13.9318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948  -13.9083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348  -14.4033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391  -12.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5070  -12.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9348  -11.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141  -11.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7091  -11.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3320  -12.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5341  -11.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141  -12.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1398  -11.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3320  -11.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391  -11.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134  -11.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7626  -11.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1788  -10.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1715  -11.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5876  -11.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 10 15  1  0  0  0  0
 17 13  1  0  0  0  0
 16 14  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00373

> <SMILES>
CC(C)(C)NCC(O)COC1=NSN=C1N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3

> <INCHI_KEY>
InChIKey=BLJRIMJGRPQVNF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.987997848551984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
316.156911344

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H24N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl(2-hydroxy-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propyl)amine

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.3357059456666662

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
316.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.084202857792672

> <JCHEM_PKA_STRONGEST_BASIC>
9.759473013004843

> <JCHEM_POLAR_SURFACE_AREA>
79.74000000000001

> <JCHEM_REFRACTIVITY>
83.92000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
timolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00373

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Timolol

> <SYNONYMS>
(S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol; Timolol; Timololo; Timololum

> <BRANDS>
Betimol; Blocadren; Istalol; Proflax; Tenopt; Timacar Depot; Timacor; Timoptic; Timoptic-XE; Timoptol

> <SALTS>
Timolol hemihydrate; Timolol maleate

$$$$


definition_checksum: 01317361c3b23dcbdcbedc0af24a538c
format: sdf
definition:
  Mrv0541 04191212122D          

 30 32  0  0  0  0            999 V2000
    2.9836   -1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123   -1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947   -0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -1.0121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5550   -1.8369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2782   -2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -2.1085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7474   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -1.4516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6538    0.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -2.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -2.9639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3405   -3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -3.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977   -3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001   -0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -1.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -2.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726   -2.6617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -0.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  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
  9 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  2  0  0  0  0
 13 27  1  6  0  0  0
 19 28  1  6  0  0  0
  9 29  1  1  0  0  0
  8 30  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00374

> <SMILES>
[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])CC1=C(C2)C(OCC(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
InChIKey=PAJMKGZZBBTTOY-ZFORQUDYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.744447680648875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
390.240624198

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H34O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H,2H,3H,3aH,4H,9H,9aH-cyclopenta[b]naphthalen-5-yl]oxy}acetic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.004209447

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
390.5131

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.93113067764028

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7604360397133454

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2797448535177374

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
108.00159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
treprostinil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00374

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Treprostinil

> <SYNONYMS>
(1R,2R,3aS,9aS)-[[2,3,3a,4,9,9a-hexahydro-2-hydroxy- 1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl] oxy]acetic acid; [[(1R,2R,3aS,9aS)-2-Hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphtalen-5-yl]oxy]acetic acid; Treprostinil; Treprostinilo; Treprostinilum; Uniprost

> <BRANDS>
Orenitram; Remodulin; Tyvaso

$$$$


name: 375
definition_checksum: 256b6594d2ebdddc7f19e90198d84f3b
format: sdf
definition:
375
  Mrv0541 02231214382D          

 18 17  0  0  1  0            999 V2000
    3.3626    0.8043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2040    1.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    3.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    4.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    4.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0168    3.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    3.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023    4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00375

> <SMILES>
ClCC1CO1.NCCNCCNCCNCCN

> <INCHI_IDENTIFIER>
InChI=1S/C8H23N5.C3H5ClO/c9-1-3-11-5-7-13-8-6-12-4-2-10;4-1-3-2-5-3/h11-13H,1-10H2;3H,1-2H2

> <INCHI_KEY>
InChIKey=GMRWGQCZJGVHKL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.970034700248945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
281.19823825

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H28ClN5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethyl)[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amine; 2-(chloromethyl)oxirane

> <JCHEM_LOGP>
-2.515652919

> <JCHEM_MASS>
281.826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
9.814480476075257

> <JCHEM_POLAR_SURFACE_AREA>
88.13

> <JCHEM_REFRACTIVITY>
56.041800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
epichlorohydrin; tetraethylenepentamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00375

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Colestipol

> <SYNONYMS>
Colestipolum; Copolymer of bis(2-aminoethyl)amine and 2-(chloromethyl)oxirane

> <BRANDS>
Cholestabyl; Colestid; Colestipol Hydrochloride; Lestid

> <SALTS>
Colestipol Hydrochloride

$$$$


name: 376
definition_checksum: b463d278e5a791c22add21b2393c9ce7
format: sdf
definition:
376
  Mrv0541 02231214382D          

 22 24  0  0  1  0            999 V2000
    1.9058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  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 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6  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
 12 18  2  0  0  0  0
 12 19  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 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00376

> <SMILES>
OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2

> <INCHI_KEY>
InChIKey=HWHLPVGTWGOCJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.72713262642084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
301.240564619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H31NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclohexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.232685493666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
301.4662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840029637408257

> <JCHEM_PKA_STRONGEST_BASIC>
9.322450553606302

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
93.20520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trihexyphenidyl

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00376

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trihexyphenidyl

> <SYNONYMS>
(RS)-1-cyclohexyl-1-phenyl-3-(1-piperidyl)propan-1-ol; Benzhexol Hydrochloride; Trihexifenidilo; Trihexyphenidyl; Trihexyphénidyle; Trihexyphenidylum

> <BRANDS>
ACA; Acamed; Altant; Artane; Artine; Atan; Benzhexol; Benzox; Bexol; Broflex; Cyclodol; Dyskinil; Ea Ten; Hexymer; Hipokinon; Lahexy; Pacitane; Pakisonal; Parales; Parcisol; Pargitan; Parkin; Parkinane; Parkines; Parkinidyl; Parkisan; Parkitane; Parkizol; Tonaril

> <SALTS>
Trihexyphenidyl Hydrochloride

$$$$


name: 377
definition_checksum: baf032c85e7082594036ebbc7e5c553c
format: sdf
definition:
377
  Mrv0541 02231214382D          

 23 27  0  0  1  0            999 V2000
    1.6254   -0.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    1.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -0.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    0.4710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4372    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    3.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    3.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.5093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6833   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041   -1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -3.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -3.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -1.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  5  3  1  6  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  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
 11 23  1  1  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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>
DB00377

> <SMILES>
[H][C@@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17+/m0/s1

> <INCHI_KEY>
InChIKey=CPZBLNMUGSZIPR-DOTOQJQBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.87020935970281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
296.1888634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),9,11-trien-2-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.5460127283333343

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MASS>
296.4067

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.973688661046908

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
88.52130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),9,11-trien-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00377

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Palonosetron

> <SYNONYMS>
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a, 4,5,6-hexahydro-1H-benz[de]isoquinolin-1-one; (3aS)-2,3,3a,4,5,6-hexahydro-2-[(3S)-3-quinuclidinyl]-1H-benz[de]isoquinolin-1-one; Palonosetron; Palonosétron; Palonosetrón; Palonosetronum

> <BRANDS>
Aloxi; Jiouting; Onicit; Palnox; Paloxi; Palzen; Themiset; Zhiruo

> <SALTS>
Palonosetron Hydrochloride

$$$$


name: 378
definition_checksum: 8badf22dcda429abd377b6d2bfa6efb3
format: sdf
definition:
378
  Mrv0541 02231214382D          

 26 29  0  0  1  0            999 V2000
    6.5848    2.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -2.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    0.4532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0989   -0.3718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3846   -0.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6700   -0.3718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8795    0.7046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3846    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.7899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3609    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9430    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -1.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585   -1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417   -0.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  1  0  0  0
  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  6  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00378

> <SMILES>
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1

> <INCHI_KEY>
InChIKey=JGMOKGBVKVMRFX-HQZYFCCVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.389065588816806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
312.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.7866827440000006

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
312.4458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.291890325972762

> <JCHEM_PKA_STRONGEST_BASIC>
-4.772697382905662

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
93.8219

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dydrogesterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00378

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Dydrogesterone

> <SYNONYMS>
(9β,10α)-pregna-4,6-diene-3,20-dione; 10alpha-Isopregnenone; 9β,10α-pregna-4,6-diene-3,20-dione; Didrogesterone; Dydrogesterona; Dydrogestérone ; Dydrogesterone; Dydrogesteronum; Gestatron; Hydrogesterone; Hydrogestrone; Isopregnenone

> <BRANDS>
Dabroston; Dufaston; Duphaston; Terolut

$$$$


name: 379
definition_checksum: d5e40b56a61cd331a34294a16d86ad15
format: sdf
definition:
379
  Mrv0541 02231214382D          

 13 13  0  0  1  0            999 V2000
    3.0791    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3943    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
    3.0791   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3183    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
    1.6500   -0.6683    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  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00379

> <SMILES>
CC(N)COC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3

> <INCHI_KEY>
InChIKey=VLPIATFUUWWMKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.171052729090107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.131014171

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-aminopropoxy)-1,3-dimethylbenzene

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.4620085449999998

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
179.2588

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.5181501174897

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
54.9722

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mexiletine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00379

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mexiletine

> <SYNONYMS>
Mexiletina; Mexilétine; Mexiletinum

> <BRANDS>
Cirumimeru; Mekiratin; Melate; Meldest; Meletin; Mequitolide; Metorekicin; Mexicord; Mexitil; Mexitilen; Minsetil; Mobalen; Mugadine; Novo-Mexiletine; Olzoron; Poeruten; Ritalmex; Teva-Mexiletine; Toi; Tumetil

> <SALTS>
Mexiletine Hydrochloride

$$$$


name: 380
definition_checksum: 78dab16fbccfe01b874da47d929c15d1
format: sdf
definition:
380
  Mrv0541 02231214382D          

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

> <DATABASE_ID>
DB00380

> <SMILES>
C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=BMKDZUISNHGIBY-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.12181075550423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
268.11715502

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S)-1-(3,5-dioxopiperazin-1-yl)propan-2-yl]piperazine-2,6-dione

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-2.6526549413333336

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
268.2691

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.800852844190322

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.198792840713974

> <JCHEM_PKA_STRONGEST_BASIC>
3.595816919458805

> <JCHEM_POLAR_SURFACE_AREA>
98.82

> <JCHEM_REFRACTIVITY>
64.2532

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-1-(3,5-dioxopiperazin-1-yl)propan-2-yl]piperazine-2,6-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00380

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Dexrazoxane

> <SYNONYMS>
(+)-(S)-4,4'-Propylenedi-2,6-piperazinedione; 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione; Dexrazoxan; Dexrazoxane; Dexrazoxano; Dexrazoxanum

> <BRANDS>
Ao Nuo Xian; Cardioxane; Dexrazoxane; Savene; Totect; Zinecard

> <SALTS>
Dexrazoxane hydrochloride

$$$$


name: 381
definition_checksum: ee689f6da45ef261d3de4e7788d9dc02
format: sdf
definition:
381
  Mrv0541 02231214382D          

 28 29  0  0  1  0            999 V2000
    6.7495    2.4615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    1.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0808    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
    5.9370    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9058    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
    3.7935    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00381

> <SMILES>
CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3

> <INCHI_KEY>
InChIKey=HTIQEAQVCYTUBX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.29305570480537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
408.145199627

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25ClN2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.6355954516666678

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
408.876

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.445649162329046

> <JCHEM_POLAR_SURFACE_AREA>
99.88

> <JCHEM_REFRACTIVITY>
108.63810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amlodipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00381

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amlodipine

> <SYNONYMS>
(RS)-3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate; 3-Ethyl 5-methylester, (±)-2-[(2-aminoethoxy)methyl]-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate; Amlodipine; Amlodipino; Amlodipinum

> <BRANDS>
Aforbes; Agen; Aken; Amcard; Amdepin; Amdipin; Amlocard; Amlod; Amlodine; Amlodipin; Amlodipin-Mepha 5/10; Amlodipine 5; Amlodis; Amlong; Amlopin; Amlopine; Amlostin; Amlosun; Amlovas; Amlovasc; Amlozek; Amvaz; Asomex; Atecard-AM; Camlodin; Coroval; Dailyvasc; Emadine; Istin; Lama; Lodip; Lodopin; Lopin; Nelod; Nopidin; Nordip; Norvasc; Perivasc; Pharex Amlodipine; Tenox

> <SALTS>
Amlodipine Besilate; Amlodipine Besylate; Amlodipine Maleate

$$$$


name: 383
definition_checksum: 49d3240de6d7f09066a35cb8a6cffa06
format: sdf
definition:
383
  Mrv0541 02231214382D          

 25 27  0  0  1  0            999 V2000
    1.9058    0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00383

> <SMILES>
CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3

> <INCHI_KEY>
InChIKey=DUDKAZCAISNGQN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.336224851100006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
344.209992772

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.624536100999999

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
344.4479

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.534396942506328

> <JCHEM_PKA_STRONGEST_BASIC>
8.37240082497479

> <JCHEM_POLAR_SURFACE_AREA>
62.13

> <JCHEM_REFRACTIVITY>
97.131

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxyphencyclimine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00383

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxyphencyclimine

> <SYNONYMS>
Oxifencicliminum; Oxyphencycliminum

> <BRANDS>
Proclimine

> <SALTS>
Oxyphencyclimine Hydrochloride

$$$$


name: 384
definition_checksum: 9c370b06294d1d6f9223843c3f53822e
format: sdf
definition:
384
  Mrv0541 02231214382D          

 19 21  0  0  0  0            999 V2000
    4.5079   -0.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    1.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503   -1.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202    1.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  2  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 11  1  0  0  0  0
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 10 14  2  0  0  0  0
 10 15  1  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>
DB00384

> <SMILES>
NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)

> <INCHI_KEY>
InChIKey=FNYLWPVRPXGIIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.902157541411245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
253.107593387

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11N7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-phenylpteridine-2,4,7-triamine

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.1145714720000002

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MASS>
253.2626

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.534157164590187

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.876224904753954

> <JCHEM_PKA_STRONGEST_BASIC>
3.106660757171625

> <JCHEM_POLAR_SURFACE_AREA>
129.62

> <JCHEM_REFRACTIVITY>
75.12590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triamterene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00384

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Triamterene

> <SYNONYMS>
6-phenylpteridine-2,4,7-triamine; Teridin; Triamteren; Triamtérène; Triamterene; Triamtereno; Triamterenum

> <BRANDS>
Diuteren; Dyazide; Dyrenium; Dytac; Riyazine; Triteren; Urinis

$$$$


name: 385
definition_checksum: bd77dc79bc119e41c6f2999211a75288
format: sdf
definition:
385
  Mrv0541 02231214382D          

 51 55  0  0  1  0            999 V2000
    5.8496    3.9499    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4994    3.9308    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841    4.7653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3460    0.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171    0.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    1.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7884    0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7884   -3.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487   -1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -2.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    0.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308   -3.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746    2.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7466    0.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -4.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458    2.7112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3365   -0.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5889   -1.8883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5889   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6459    1.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -1.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7884   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5029   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5029   -1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2404   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2404   -2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9879   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9879   -1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    3.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7561   -0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7561   -2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    3.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5347   -1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5347   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -3.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -4.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4563    0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -4.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 43  1  0  0  0  0
  2 43  1  0  0  0  0
  3 43  1  0  0  0  0
 18  4  1  6  0  0  0
  4 24  1  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
 19  6  1  6  0  0  0
  7 27  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 29  2  0  0  0  0
 11 35  1  0  0  0  0
 11 46  1  0  0  0  0
 12 36  2  0  0  0  0
 13 37  2  0  0  0  0
 14 40  2  0  0  0  0
 15 41  1  0  0  0  0
 15 49  1  0  0  0  0
 16 46  2  0  0  0  0
 17 25  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  2  0  0  0  0
 42 45  2  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00385

> <SMILES>
CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C2=C(C1)C(O)=C1C(=O)C3=C(C(=O)C1=C2O)C(OC)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14?,17?,19-,22?,27?,33-/m0/s1

> <INCHI_KEY>
InChIKey=ZOCKGBMQLCSHFP-ZQUOIQDWSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
68.863992222517

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
723.213874858

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H36F3NO13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-{[5-hydroxy-6-methyl-4-(trifluoroacetamido)oxan-2-yl]oxy}-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
4.486147121666667

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
723.6437

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.362557313450345

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.393479133367189

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4156988783544806

> <JCHEM_POLAR_SURFACE_AREA>
215.22

> <JCHEM_REFRACTIVITY>
168.02809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-{[5-hydroxy-6-methyl-4-(trifluoroacetamido)oxan-2-yl]oxy}-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00385

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Valrubicin

> <SYNONYMS>
(8S, 10S)-8-glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-(2,2,2-trifluoroacetamido)-α-L-lyxo-hexopyranosyl]oxy]-5,12-naphthacenedione 8²-valerate ; 2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-({2,3,6-trideoxy-3-[(trifluoroacetyl)amino]hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethyl pentanoate; Valrubicin; Valrubicina; Valrubicine; Valrubicinum

> <BRANDS>
Valstar

$$$$


name: 387
definition_checksum: 7eb6ed0e4398e2a1c6437d5be40b76d3
format: sdf
definition:
387
  Mrv0541 02231214382D          

 21 23  0  0  1  0            999 V2000
    1.9058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  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 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6  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
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00387

> <SMILES>
OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2

> <INCHI_KEY>
InChIKey=WYDUSKDSKCASEF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.43463766671702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
287.224914555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H29NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.7881168286666655

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
287.4397

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840035829959252

> <JCHEM_PKA_STRONGEST_BASIC>
9.44682993882947

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
88.60420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procyclidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00387

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Procyclidine

> <SYNONYMS>
1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol hydrochloride; Prociclidina; Procyclidin; Procyclidinum

> <BRANDS>
Arpicolin; Extranil; Kdrine; Kemadren; Kemadrin; Osnervan; Prodine; Proimer

> <SALTS>
Procyclidine hydrochloride

$$$$


name: 388
definition_checksum: b7a0dbe29e759f6feae3fe044a49fcf5
format: sdf
definition:
388
  Mrv0541 02231214382D          

 12 12  0  0  1  0            999 V2000
    2.3645    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1568    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   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00388

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1

> <INCHI_KEY>
InChIKey=SONNWYBIRXJNDC-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.19963475509828

> <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)-1-hydroxy-2-(methylamino)ethyl]phenol

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-0.07016072310749853

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MASS>
167.205

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.239851398869074

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.067801130196546

> <JCHEM_PKA_STRONGEST_BASIC>
9.687080513614072

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
47.2494

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylephrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00388

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenylephrine

> <SYNONYMS>
(-)-m-Hydroxy-α-(methylaminomethyl)benzyl alcohol; Fenilefrina; l-(3-Hydroxyphenyl)-N-methylethanolamine; Phenylephrinum; R(-)-Phenylephrine

> <BRANDS>
AK-Dilate; AK-Nefrin; Alconefrin; Mesatone; Minims Phenylephrine; Mydfrin; Neo-Synephrine; Neofrin; Ocugestrin; Phenoptic; Prefrin; Rhinall; Spersaphrine; Visadron

> <SALTS>
Phenylephrine hydrochloride

$$$$


name: 389
definition_checksum: bdbaed3f7414f2ba7a83575630819b7d
format: sdf
definition:
389
  Mrv0541 02231214382D          

 12 12  0  0  0  0            999 V2000
    4.5311    0.4990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00389

> <SMILES>
CCOC(=O)N1C=CN(C)C1=S

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3

> <INCHI_KEY>
InChIKey=CFOYWRHIYXMDOT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.706131643135368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
186.046298264

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-methyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-1-carboxylate

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.3485111993333334

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
186.232

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9999999999999996

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
49.170300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbimazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00389

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carbimazole

> <SYNONYMS>
1H-Imidazole-1-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo-, ethyl ester  Ethyl 3-methyl-2-thioimidazoline-1-carboxylate; Athyromazole; Carbethoxymethimazole; Carbimazol; Carbimazolo; Carbimazolum; Carbinazole; Ethyl 3-methyl-2-thioimidazoline-1-carboxylate

> <BRANDS>
Camen; Carbimazol; Carbinom; Carbizol; Neomercazole; Neomerdin; Newmazole; Thyrocab; Thyrostat; Tyrazol; Upha Carbimazole

$$$$


definition_checksum: 259cdf9a0ee4cf77188ba8f01e45b5c7
format: sdf
definition:
  Mrv0541 04191212122D          

 58 65  0  0  1  0            999 V2000
   13.3011   -7.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0047   -7.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7192   -7.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4336   -7.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4336   -6.4239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7192   -6.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0047   -6.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1481   -7.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8626   -7.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8626   -6.4239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1481   -6.0114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5770   -6.0114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5770   -5.1864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8626   -4.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.3616   -6.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8466   -5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3616   -4.9315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6204   -4.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4518   -4.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7255   -3.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0655   -2.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3839   -3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5063   -3.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5770   -4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5770   -6.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8626   -5.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4336   -5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4336   -8.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1481   -6.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5632   -7.3271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5632   -6.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8487   -6.0896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1342   -6.5021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1342   -7.3271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8487   -7.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197   -6.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053   -6.5021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7053   -7.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197   -7.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9908   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764   -6.5021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2764   -7.3271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9908   -7.7396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5618   -6.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474   -6.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474   -7.3271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5618   -7.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -6.0896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4185   -6.5021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4185   -7.3271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1330   -7.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -6.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -7.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8485   -5.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9906   -8.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -5.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8626   -3.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  2  0  0  0  0
 13 25  1  1  0  0  0
 12 26  1  1  0  0  0
 10 27  1  1  0  0  0
  5 28  1  1  0  0  0
  4 29  1  1  0  0  0
 11 30  1  6  0  0  0
 31  1  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  6  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 35 40  1  6  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 43 48  1  1  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 50 53  1  6  0  0  0
 51 54  1  6  0  0  0
 33 55  1  1  0  0  0
 44 56  1  6  0  0  0
 49 57  1  1  0  0  0
 14 58  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00390

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1

> <INCHI_KEY>
InChIKey=LTMHDMANZUZIPE-PUGKRICDSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
84.80330180640148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
780.429606756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C41H64O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
2.366680672000001

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
780.9385

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.98355438761116

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.151115824532209

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976075008150179

> <JCHEM_POLAR_SURFACE_AREA>
203.05999999999997

> <JCHEM_REFRACTIVITY>
193.2328

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00390

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Digoxin

> <SYNONYMS>
12β-hydroxydigitoxin; 4-[(3S,5R,8R,9S,10S,12R,13S,14S)-3-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one; Digazolan; Digossina; Digoxin; Digoxina; Digoxine; Digoxinum; Lanadicor

> <BRANDS>
Agoxin; Cardiacin; Cardiogoxin; Cardioxin; Cardoxin; Celoxin; Centoxin; Digacin; Digitek; Digocard-G; DIGOX; Digoxina; Eudigox; Lanacordin; Lanacrist; Lanicor; Lanoxicaps; Lanoxin; Lenoxin

$$$$


name: 391
definition_checksum: 9804a4138f75688f027198f4b466e810
format: sdf
definition:
391
  Mrv0541 02231214392D          

 23 24  0  0  1  0            999 V2000
    5.2224   -2.0965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    1.6929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087    2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0791   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  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>
DB00391

> <SMILES>
CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)

> <INCHI_KEY>
InChIKey=BGRJTUBHPOOWDU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.176796783706045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
341.140926929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.2187704497017608

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
341.426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.510776927035483

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.239751559325864

> <JCHEM_PKA_STRONGEST_BASIC>
8.39064222752283

> <JCHEM_POLAR_SURFACE_AREA>
101.73

> <JCHEM_REFRACTIVITY>
88.63310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulpiride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00391

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulpiride

> <SYNONYMS>
Levosulpirida; Levosulpiride; Levosulpiridum; Sulpirida; Sulpiridum

> <BRANDS>
Bosnyl; Dogmatil; Dogmatyl; Dolmatil; Eglonyl; Espiride; Meresa; Modal

$$$$


name: 3290
definition_checksum: 883f708bd365347b50a9cfa29df7ebb8
format: sdf
definition:
3290
  Mrv0541 02231214392D          

 22 24  0  0  1  0            999 V2000
    3.6958   -2.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    1.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    1.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00392

> <SMILES>
CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3

> <INCHI_KEY>
InChIKey=CDOZDBSBBXSXLB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.340232624884834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
312.166019468

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
5.001186761000001

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
312.472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.600902231194752

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
98.00210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethopropazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00392

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethopropazine

> <SYNONYMS>
Profenamina; Profenamine; Profenaminum

> <BRANDS>
Dibutil; Parkin; Parsidan; Parsidol

> <SALTS>
Ethopropazine Hydrochloride

$$$$


name: 393
definition_checksum: 22dbc1ab84c0c6aeef9bddd3affefffe
format: sdf
definition:
393
  Mrv0541 02231214392D          

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

> <DATABASE_ID>
DB00393

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3

> <INCHI_KEY>
InChIKey=UIAGMCDKSXEBJQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.16683707034978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
418.174001196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26N2O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-methoxyethyl) 5-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.541901752666668

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
418.4403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.40533888965913

> <JCHEM_POLAR_SURFACE_AREA>
119.68

> <JCHEM_REFRACTIVITY>
112.37560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nimodipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00393

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nimodipine

> <SYNONYMS>
Nimodipino; Nimodipinum

> <BRANDS>
Nimotop; Nymalize ; Periplum

$$$$


name: [NO NAME]
definition_checksum: 651b176830e7d7408569c141ed11ebfd
format: sdf
definition:
[NO NAME]
  Mrv0541 04211220072D          
Created with ChemWriter - http://chemwriter.com
 38 41  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6985    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2135    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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
   -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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
 21  8  1  0  0  0  0
 10 23  1  0  0  0  0
 10 11  1  1  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 19 34  1  0  0  0  0
 21 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  1  1  0  0  0
 21 24  1  6  0  0  0
 34 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  2  0  0  0  0
 32 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 35  1  6  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00394

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1

> <INCHI_KEY>
InChIKey=KUVIULQEHSCUHY-XYWKZLDCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.40789827744911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
520.222781245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H37ClO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
4.428392276333331

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MASS>
521.042

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.57736129465082

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.850513231299441

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2979028064914715

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
134.7928

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00394

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Beclomethasone

> <SYNONYMS>
9-chloro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione; 9α-chloro-16β-methylprednisolone

> <BRANDS>
Aerobec; Aldecin; Anceron; Andion; Beclacin; Becloforte; Beclomet; Beclorhinol; Becloval; Beclovent; Becodisks; Beconase; Beconasol; Becotide; Clenil-A; Entyderma; Inalone; Korbutone; orBec; Propaderm; Qnasl ; QVAR; Rino-Clenil; Rivanase; Sanasthmax; Sanasthmyl; Vancenase; Vanceril

$$$$


name: 395
definition_checksum: 6e8afd373050140ea04e6172e1ee5f66
format: sdf
definition:
395
  Mrv0541 02231214392D          

 18 17  0  0  1  0            999 V2000
    6.3799   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2379   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00395

> <SMILES>
CCCC(C)(COC(N)=O)COC(=O)NC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)

> <INCHI_KEY>
InChIKey=OFZCIYFFPZCNJE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.77196464252258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
260.173607266

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H24N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-2-({[(propan-2-yl)carbamoyl]oxy}methyl)pentyl carbamate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.9243119289999993

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
260.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561383387346432

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.057489105445953

> <JCHEM_POLAR_SURFACE_AREA>
90.64999999999999

> <JCHEM_REFRACTIVITY>
67.10079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carisoprodol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00395

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carisoprodol

> <SYNONYMS>
(RS)-2-{[(aminocarbonyl)oxy]methyl}-2-methylpentyl isopropylcarbamate; Carisoprodate; Carisoprodol; Carisoprodolum; Isobamate; Isomeprobamate; Isopropyl meprobamate; Isopropylmeprobamate; Someprobamate

> <BRANDS>
Carisoma; Gencari; Genesafe; Hiranin; Listaflex; Sanoma; Soma; Tensaprin

$$$$


name: 396
definition_checksum: fb5a0a4b728c7b6d32b95a55cfd51403
format: sdf
definition:
396
  Mrv0541 02231214392D          

 26 29  0  0  1  0            999 V2000
    6.5848    2.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -2.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -0.3718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0989    0.4532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3846   -0.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6700   -0.3718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9194   -0.7899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8795    0.7046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3846    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9430    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -1.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585   -1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417   -0.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00396

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
InChIKey=RJKFOVLPORLFTN-LEKSSAKUSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.14837208693534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
314.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.148604400666667

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
314.4617

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.56485432524616

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.916312523139567

> <JCHEM_PKA_STRONGEST_BASIC>
-4.816188745344462

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
92.7053

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
progesterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00396

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Progesterone

> <SYNONYMS>
(S)-4-Pregnene-3,20-dione; (S)-Progesterone; 17α-progesterone; Corpus Luteum Hormone; Lutogynon; Pregn-4-ene-3,20-dione; Progesteron; Progesterona; Progestérone; Progesterone; Progesteronum

> <BRANDS>
Agolutin; Crinone; Cyclogest; Endometrin; Gestone; Prochieve; Progestasert; Progestogel; Prometrium; Qi Ning; Relantan; Susten; Utrogestan; Utrogestran; Utrovin; Vasclor

$$$$


name: 26934
definition_checksum: 00f2495fcf3b100cd955bd6c802ab482
format: sdf
definition:
26934
  Mrv0541 02231214392D          

 11 11  0  0  1  0            999 V2000
    1.6500    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  4  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00397

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1

> <INCHI_KEY>
InChIKey=DLNKOYKMWOXYQA-VXNVDRBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.984056567849528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
151.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13NO

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.8852543346666666

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MASS>
151.2056

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.896164133633945

> <JCHEM_PKA_STRONGEST_BASIC>
9.370138989147625

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
44.9127

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylpropanolamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00397

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Phenylpropanolamine

> <SYNONYMS>
2-amino-1-phenylpropan-1-ol; Fenilpropanolamina; Norephedrin; Phenylpropanolamin; Phénylpropanolamine; Phenylpropanolaminum; PPA; β-hydroxyamphetamine)

> <BRANDS>
Acutrim; Boxogetten; Dexatrim; Disudrin; Naldec; Nasadec; Nasathera; Propagest; Recatol mono; Rhindecon; Rinexin

> <SALTS>
Phenylpropanolamine hydrochloride

$$$$


name: 398
definition_checksum: b1e5fb5cfe307a2cc9672385dfe583e6
format: sdf
definition:
398
  Mrv0541 02231214392D          

 32 34  0  0  0  0            999 V2000
    1.6500    3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    4.7439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -4.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -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
    2.3645    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.9188    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
    6.6515   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  6 24  2  0  0  0  0
  7 31  2  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 28  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 17 23  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
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00398

> <SMILES>
CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)

> <INCHI_KEY>
InChIKey=MLDQJTXFUGDVEO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.10586489713454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
464.08630272

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16ClF3N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.343329760666666

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MASS>
464.825

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.992074435078546

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.54979758623275

> <JCHEM_PKA_STRONGEST_BASIC>
2.0299195999719735

> <JCHEM_POLAR_SURFACE_AREA>
92.35000000000001

> <JCHEM_REFRACTIVITY>
114.51830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorafenib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00398

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sorafenib

> <BRANDS>
Nexavar

> <SALTS>
Sorafenib Tosylate 

$$$$


name: 68740
definition_checksum: 70bd0231feb165ed48949cc63f3cbd2e
format: sdf
definition:
68740
  Mrv0541 02231214392D          

 16 16  0  0  0  0            999 V2000
    2.5741   -0.9212    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -1.2232    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -1.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155   -0.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -1.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -1.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    0.7288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    1.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00399

> <SMILES>
OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)

> <INCHI_KEY>
InChIKey=XRASPMIURGNCCH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.097260908269067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
271.996323708

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10N2O7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-3.851108564002269

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
272.0896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4203844443343967

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6570370453814713

> <JCHEM_PKA_STRONGEST_BASIC>
6.674963447469139

> <JCHEM_POLAR_SURFACE_AREA>
153.11

> <JCHEM_REFRACTIVITY>
52.157700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2-(imidazol-1-yl)-1-phosphonoethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00399

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Zoledronate

> <BRANDS>
Aclasta; Reclast ; Zometa; Zometa Concentrate

$$$$


name: 400
definition_checksum: 028df998f9e5c6cf11541fe3d133f435
format: sdf
definition:
400
  Mrv0541 02231214392D          

 24 26  0  0  1  0            999 V2000
    5.4278    1.1433    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782   -0.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -0.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -3.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    1.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    2.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -0.8542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0348   -1.2667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0348   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  8  2  1  6  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00400

> <SMILES>
COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1

> <INCHI_KEY>
InChIKey=DDUHZTYCFQRHIY-RBHXEPJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.24576060438774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
352.071365983

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17ClO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.172137458333333

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
352.766

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68867051547463

> <JCHEM_PKA_STRONGEST_BASIC>
-4.322861287850263

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
87.8459

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
griseofulvin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00400

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Griseofulvin

> <SYNONYMS>
(+)-griseofulvin; Amudane; Griseofulvina; Griseofulvine; Griseofulvinum

> <BRANDS>
Crivicin; Fulcin; Fulvicin; Grifulvin; Grifulvin V; Gris-PEG; Grisactin; Grison-250; Grisovin; Lamoryl; Likuden; Poncyl; S-Fulvin; Spirofulvin; Sporostatin

$$$$


name: 401
definition_checksum: 08e8cc0ce33941f9b0aa38032aaed8ff
format: sdf
definition:
401
  Mrv0541 02231214392D          

 28 29  0  0  1  0            999 V2000
    3.7935   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.3183    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0804    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4933    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1568    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
    6.6515   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.8068    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
    3.0791   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00401

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3

> <INCHI_KEY>
InChIKey=VKQFCGNPDRICFG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.719138737253246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
388.16343651

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.059797457666667

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MASS>
388.4144

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.3193070614228155

> <JCHEM_POLAR_SURFACE_AREA>
110.45000000000002

> <JCHEM_REFRACTIVITY>
105.90890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nisoldipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00401

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nisoldipine

> <SYNONYMS>
isobutyl methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate; Nisoldipin; Nisoldipina; Nisoldipine; Nisoldipino; Nisoldipinum

> <BRANDS>
Baymycard; Baymycard RR; Bo Ping; Di Yi Xin; Ji Ni Le Er; Ninobarucin; Nisomynard; Riohard; Ruidi; Sular; Syscor

$$$$


name: 402
definition_checksum: e8817106461afc7c4e5a2b740e3988bb
format: sdf
definition:
402
  Mrv0541 02231214392D          

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

> <DATABASE_ID>
DB00402

> <SMILES>
CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1

> <INCHI_KEY>
InChIKey=GBBSUAFBMRNDJC-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.666054873402665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
388.105066147

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17ClN6O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.8065430329999994

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
388.808

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.038308435946096

> <JCHEM_PKA_STRONGEST_BASIC>
6.887477179199521

> <JCHEM_POLAR_SURFACE_AREA>
91.76000000000002

> <JCHEM_REFRACTIVITY>
95.8855

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eszopiclone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00402

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Eszopiclone

> <SYNONYMS>
(+)-(5S)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl-4-methylpiperazine-1-carboxylate; (S)-6-(5-Chloro-2-pyridinyl)- 7-oxo- 6,7-dihydro- 5H-pyrrolo[3,4-b]pyrazin-5-yl- 4-methyl- 1-piperazinecarboxylate; 1-Piperazinecarobxylic acid,4-methyl-,(5S)-6-(5-chloro-2-pyridinyl)-6,7-dihydro-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl ester; Esopiclone; Estorra; Eszopiclone

> <BRANDS>
Dorplen; Esleep; Eszop; Fulnite; Inductal; Isoklon; Lunesta; Nirvan; Noptic; Plessir; Sanilent; Sleepil; Sominex; Sono; Valnoc; Wen Fei; Zopilone; Zopinon

$$$$


definition_checksum: 9cd092e19f6e60118b459f2139396cc5
format: sdf
definition:
  Mrv0541 04191212122D          

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   15.7685   -8.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705   -8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3724   -8.0259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5166   -8.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8185   -8.4702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 50 48  2  0  0  0  0
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 68 67  1  0  0  0  0
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 70 69  2  0  0  0  0
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 83 84  2  0  0  0  0
 86 85  1  0  0  0  0
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 86 87  2  0  0  0  0
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 92 94  2  0  0  0  0
 92 95  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00403

> <SMILES>
[H][C@](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1

> <INCHI_KEY>
InChIKey=YRALAIOMGQZKOW-HYAOXDFASA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
129.9584419781205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_EXACT_MASS>
1351.448537843

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C58H73N13O21S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]-3-carboxypropanamido]-3-[4-(sulfooxy)phenyl]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]propanoic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-5.227808808666666

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
1352.405

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6080661171102597

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0350950403670627

> <JCHEM_POLAR_SURFACE_AREA>
551.3999999999999

> <JCHEM_REFRACTIVITY>
325.7435000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caerulein

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00403

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ceruletide

> <BRANDS>
Takus

$$$$


name: 404
definition_checksum: b4eac169be2f52a639dcb94f545b174f
format: sdf
definition:
404
  Mrv0541 02231214392D          

 22 25  0  0  0  0            999 V2000
    1.6500   -0.2321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -1.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -2.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    1.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00404

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3

> <INCHI_KEY>
InChIKey=VREFGVBLTWBCJP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.21940045856445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
308.082874143

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13ClN4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.3741000000000003

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
308.765

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2996362847328

> <JCHEM_PKA_STRONGEST_BASIC>
5.076680256062132

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
98.87900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alprazolam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00404

> <DRUG_GROUPS>
approved; illicit; investigational

> <GENERIC_NAME>
Alprazolam

> <SYNONYMS>
Alprazolam

> <BRANDS>
Alplax; Alprazolan; Alpronax; Alprox; Alviz; Cassadan; Esparon; Niravam; Ralozam; Restyl; Solanax; Tafil; Trankimazin; Tranquinal; Xanax; Xanax XR; Xanor

$$$$


name: 405
definition_checksum: de02e3bb4d0a0585efffb7367c4edeff
format: sdf
definition:
405
  Mrv0541 02231214392D          

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

> <DATABASE_ID>
DB00405

> <SMILES>
CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1

> <INCHI_KEY>
InChIKey=ZDIGNSYAACHWNL-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.838223053041332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
318.073161265

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19BrN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3S)-3-(4-bromophenyl)-3-(pyridin-2-yl)propyl]dimethylamine

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.749658864

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MASS>
319.239

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.478390040370506

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
83.66830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexbrompheniramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00405

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dexbrompheniramine

> <SYNONYMS>
(R)-3-(4-Bromophenyl)-3-(2-pyridyl)propyldimethylamine; 3-(4-bromophenyl)- N,N-dimethyl- 3-pyridin-2-yl-propan-1-amine; D-Brompheniramine; Desbrofeniramina; Dexbrompheniramin; Dexbromphéniramine; Dexbrompheniraminum

> <BRANDS>
Disophrol; Drixoral

$$$$


name: 3468
definition_checksum: 8ae1b39bae0c612a07bddaa11ce28ada
format: sdf
definition:
3468
  Mrv0541 02231214392D          

 28 30  0  0  0  0            999 V2000
    8.0804    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    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
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    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
    5.9370   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 13 22  2  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00406

> <SMILES>
CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1

> <INCHI_KEY>
InChIKey=LGLFFNDHMLKUMI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
45.60353055534987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
372.243972975

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C25H30N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.3955111288615885

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MASS>
372.5258

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
4.826430924312215

> <JCHEM_POLAR_SURFACE_AREA>
9.49

> <JCHEM_REFRACTIVITY>
146.00389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gentian violet

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00406

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gentian Violet

> <SYNONYMS>
Crystal Violet; Methyl Violet 10B; Pyoctanin; Pyoctanine

> <SALTS>
Gentian Violet Chloride

$$$$


name: 772
definition_checksum: c65f9884dd392970b72238620d4affb0
format: sdf
definition:
772
  Mrv0541 02231214392D          

 70 73  0  0  1  0            999 V2000
    5.2224    2.7597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969   -2.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9219   -0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1924   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5423   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  2  0  0  0  0
  1 27  2  0  0  0  0
  1 43  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  2  0  0  0  0
  2 30  2  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  3 33  2  0  0  0  0
  3 34  2  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  4 38  2  0  0  0  0
  4 39  2  0  0  0  0
  5 22  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  2  0  0  0  0
  5 42  2  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 48  1  0  0  0  0
  7 50  1  0  0  0  0
  8 47  1  0  0  0  0
  8 56  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 53  1  0  0  0  0
 10 55  1  0  0  0  0
 11 46  1  0  0  0  0
 12 58  1  0  0  0  0
 12 63  1  0  0  0  0
 13 56  1  0  0  0  0
 13 65  1  0  0  0  0
 14 52  1  0  0  0  0
 15 51  1  0  0  0  0
 16 57  1  0  0  0  0
 17 61  1  0  0  0  0
 18 60  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 67  1  0  0  0  0
 23 66  1  0  0  0  0
 25 66  2  0  0  0  0
 32 68  1  0  0  0  0
 35 68  2  0  0  0  0
 37 69  2  0  0  0  0
 43 45  1  0  0  0  0
 44 59  1  0  0  0  0
 44 69  1  0  0  0  0
 45 46  1  0  0  0  0
 45 48  1  0  0  0  0
 46 47  1  0  0  0  0
 47 49  1  0  0  0  0
 49 60  1  0  0  0  0
 50 51  1  0  0  0  0
 50 54  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 66  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 61  1  0  0  0  0
 57 59  1  0  0  0  0
 58 67  1  0  0  0  0
 59 63  1  0  0  0  0
 61 62  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 68  1  0  0  0  0
 69 70  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00407

> <SMILES>
CC(=O)NC1C(O)OC(COS(O)(=O)=O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O)C4OS(O)(=O)=O)C(O)=O)C(OS(O)(=O)=O)C3NS(O)(=O)=O)C(O)C2OS(O)(=O)=O)C(O)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N2O37S5/c1-4(30)27-7-9(31)13(6(56-23(7)39)3-55-67(43,44)45)58-26-19(65-70(52,53)54)12(34)16(20(62-26)22(37)38)60-24-8(28-66(40,41)42)15(63-68(46,47)48)14(5(2-29)57-24)59-25-18(64-69(49,50)51)11(33)10(32)17(61-25)21(35)36/h5-20,23-26,28-29,31-34,39H,2-3H2,1H3,(H,27,30)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)

> <INCHI_KEY>
InChIKey=HTTJABKRGRZYRN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
93.37121931259014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_EXACT_MASS>
1134.006993818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H42N2O37S5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5-{[6-carboxy-4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-6-(hydroxymethyl)-3-(sulfoamino)-4-(sulfooxy)oxan-2-yl)oxy]-6-({5-acetamido-4,6-dihydroxy-2-[(sulfooxy)methyl]oxan-3-yl}oxy)-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-8.346764036666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
1134.928

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
-2.366429813085472

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7919991556295782

> <JCHEM_POLAR_SURFACE_AREA>
610.4900000000001

> <JCHEM_REFRACTIVITY>
195.90819999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5-{[6-carboxy-4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-6-(hydroxymethyl)-3-(sulfoamino)-4-(sulfooxy)oxan-2-yl)oxy]-6-({5-acetamido-4,6-dihydroxy-2-[(sulfooxy)methyl]oxan-3-yl}oxy)-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00407

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Ardeparin

> <BRANDS>
Normiflo

$$$$


name: 408
definition_checksum: 6d51f51795d61ff0741a618251b4f518
format: sdf
definition:
408
  Mrv0541 02231214392D          

 23 26  0  0  0  0            999 V2000
    1.5841   -1.1304    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -2.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967    1.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -0.4464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -2.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074   -1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  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
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  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
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00408

> <SMILES>
CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3

> <INCHI_KEY>
InChIKey=XJGVXQDUIWGIRW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.985659606226186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
327.11383992

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-10-(4-methylpiperazin-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>
3.18

> <JCHEM_LOGP>
3.4606024319999995

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
327.808

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.175142290157757

> <JCHEM_POLAR_SURFACE_AREA>
28.07

> <JCHEM_REFRACTIVITY>
95.11110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loxapine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00408

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Loxapine

> <SYNONYMS>
2-Chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine; Loxapina; Loxapine; Loxapinum; oxilapine

> <BRANDS>
Adasuve; Cloxazepine; Lopac; Losagen; Loxapac; Loxapine; Loxitane; Rosup

$$$$


name: 409
definition_checksum: 47d8f42fd0c1f68731474e86a42ba1c6
format: sdf
definition:
409
  Mrv0541 02231214392D          

 22 23  0  0  1  0            999 V2000
    2.3645   -2.5585    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    1.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3087    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00409

> <SMILES>
CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=GUJRSXAPGDDABA-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.246314685981304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
370.089205259

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23BrN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.341989283666666

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
371.269

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.061706116917048

> <JCHEM_PKA_STRONGEST_BASIC>
8.399395861757496

> <JCHEM_POLAR_SURFACE_AREA>
50.800000000000004

> <JCHEM_REFRACTIVITY>
90.56120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
remoxipride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00409

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Remoxipride

> <SYNONYMS>
Remoxiprida; Remoxipride; Remoxipridum

$$$$


definition_checksum: 7ec8f0c90f79f564d579290a1ef6bb20
format: sdf
definition:
 
  Mrv0541 02231214392D          
 
 35 36  0  0  1  0            999 V2000
   10.8277   -9.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8277  -10.4413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5422  -10.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2568  -10.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2568   -9.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5422   -9.1984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4019  -10.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1170  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1138   -9.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5343   -8.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9686   -9.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6835   -9.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3985   -9.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1135   -9.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8243   -9.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5392   -9.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2542   -9.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9692   -9.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6841   -9.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991   -9.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1141   -9.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8291   -9.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5398   -9.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2549   -9.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9699   -9.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6853  -10.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1153  -10.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2585  -10.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845  -10.8602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9680  -10.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2506  -10.8585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5341  -10.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4144  -11.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496  -11.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9690   -9.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0  0  0  0
  3  4  1  0  0  0  0
  7 33  1  1  0  0  0
 29 33  1  1  0  0  0
  4  5  1  0  0  0  0
 31 34  1  1  0  0  0
  5  6  1  0  0  0  0
 30 35  1  6  0  0  0
  7  8  1  0  0  0  0
  2  8  1  6  0  0  0
  1  9  1  1  0  0  0
  6 10  1  1  0  0  0
  5 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 27  2  0  0  0  0
 24 28  2  0  0  0  0
  7 29  1  0  0  0  0
  1  2  1  0  0  0  0
 29 30  1  0  0  0  0
  1  6  1  0  0  0  0
 30 31  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00410

> <SMILES>
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1

> <INCHI_KEY>
InChIKey=MINDHVHHQZYEEK-HBBNESRFSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.502431828641676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
500.298533006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H44O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbut-2-enoyl]oxy}nonanoic acid

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.4513256756666664

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MASS>
500.6222

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.10476992797675

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.834071699171744

> <JCHEM_PKA_STRONGEST_BASIC>
-2.71476683945935

> <JCHEM_POLAR_SURFACE_AREA>
146.04999999999998

> <JCHEM_REFRACTIVITY>
129.3941

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mupirocin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00410

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mupirocin

> <SYNONYMS>
9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3- [(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl] oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid; Mupirocine; Mupirocinum; Pseudomonic acid

> <BRANDS>
Bactroban; Bactroban Nasal; Centany; Plasimine; Spectroderm; T-Bact; Turixin

> <SALTS>
Mupirocin calcium

$$$$


name: 51-83-2
definition_checksum: 1cf5d7b2256d12ac255cb472c9fe9a22
format: sdf
definition:
51-83-2
  Mrv0541 08151317392D          

 11  9  0  0  0  0            999 V2000
    0.4125    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2860    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  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
  8 10  2  0  0  0  0
M  CHG  2   2   1  11  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00411

> <SMILES>
[Cl-].C[N+](C)(C)CCOC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H

> <INCHI_KEY>
InChIKey=AIXAANGOTKPUOY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.016047429289113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
182.082205441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15ClN2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(trimethylazaniumyl)ethyl carbamate chloride

> <ALOGPS_LOGP>
-3.55

> <JCHEM_LOGP>
-4.554689286138412

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
182.649

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.226035634583454

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
50.022200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lentine chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00411

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carbachol

> <SYNONYMS>
Carbachol chloride; Carbamylcholine; Choline carbamate chloride; Choline chlorine carbamate; Karbachol; Karbamoylcholin chlorid

> <BRANDS>
Carbastat; Carboptic; Isopto Carbachol; Miostat; Mioticol

$$$$


definition_checksum: 0bcef932d67342284708c4a3dc098aec
format: sdf
definition:
  Mrv0541 11291314372D          

 25 27  0  0  0  0            999 V2000
    7.2598    0.4956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    2.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024   -0.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    0.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    1.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    0.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1736    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4 19  2  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00412

> <SMILES>
CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)

> <INCHI_KEY>
InChIKey=YASAKCUCGLMORW-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.802626142874665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
357.114712179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19N3O3S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.446347898605694

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
357.427

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.059949534231166

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.844312266695456

> <JCHEM_PKA_STRONGEST_BASIC>
6.228630838640058

> <JCHEM_POLAR_SURFACE_AREA>
71.53

> <JCHEM_REFRACTIVITY>
97.78990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rosiglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00412

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rosiglitazone

> <SYNONYMS>
(±)-5-[p-[2-(methyl-2-pyridylamino)ethoxy]benzyl]-2,4-thiazolidinedione; (RS)-5-{4-[2-(Methyl-2-pyridylamino)ethoxy]benzyl}-2,4-thiazolidinedion; Rosiglitazon; Rosiglitazona; Rosiglitazone; Rosiglitazonum

> <BRANDS>
Avandia; Blutab; DH-Rosidia; Diaben; Diaglinex; Gaudil; Gliximina; Naidi; Rogelin; Roglit; Romerol; Rosit; Rosix; Rossini; Sensulin; Sheng Ao; Sheng Min

> <SALTS>
Rosiglitazone Maleate

$$$$


definition_checksum: 3e80c828f80e9ff8de2ac2fc7fe41ec9
format: sdf
definition:
  Mrv0541 04191212122D          

 14 15  0  0  0  0            999 V2000
   -0.5893    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    0.5304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3038   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    0.7853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -0.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    0.9429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    0.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  6  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00413

> <SMILES>
CCCN[C@H]1CCC2=C(C1)SC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=FASDKYOPVNHBLU-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.468695615682893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
211.114318249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.7642826546666668

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
211.327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.661047871514864

> <JCHEM_PKA_STRONGEST_BASIC>
10.310439610499934

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
59.7672

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-pramipexole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00413

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pramipexole

> <SYNONYMS>
(-)-Pramipexole; (S)-N  6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine; Pramipexol; Pramipexole; Pramipexolum

> <BRANDS>
Glepark; Medopexol; Miramel; Miraper; Mirapex; Mirapexin; Pexola; Sifrol; Sifrol ER

> <SALTS>
Pramipexole hydrochloride

$$$$


name: 415
definition_checksum: 1aab825c16a89c843edd005bde38085e
format: sdf
definition:
415
  Mrv0541 02231214402D          

 25 27  0  0  1  0            999 V2000
    7.6201    0.6772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -2.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089    0.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -0.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    1.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    2.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    0.4223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1049    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6201   -0.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0036    0.4257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0036   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724   -0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2446    1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335    1.0744    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  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
 12  7  1  1  0  0  0
  7 17  1  0  0  0  0
 18  8  1  1  0  0  0
  9 12  1  0  0  0  0
  9 25  1  6  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  6  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 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>
DB00415

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

> <INCHI_KEY>
InChIKey=AVKUERGKIZMTKX-NJBDSQKTSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.541206325512505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
349.109626801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N3O4S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-2.0066501687027025

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
349.405

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.966024558762253

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2380534931233718

> <JCHEM_PKA_STRONGEST_BASIC>
7.43836141403785

> <JCHEM_POLAR_SURFACE_AREA>
112.72999999999999

> <JCHEM_REFRACTIVITY>
87.52350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ampicillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00415

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ampicillin

> <SYNONYMS>
ABPC; Aminobenzylpenicillin; AMP; Ampicilina; Ampicillin; Ampicillin Acid; Ampicillin Anhydrous; Ampicilline; Ampicillinum; D-(−)-6-(α-aminophenylacetamido)penicillanic acid; D-(−)-ampicillin

> <BRANDS>
Austrapen; Binotal; Penbritin; Principen; Viccillin

> <SALTS>
Ampicillin sodium

$$$$


name: 417
definition_checksum: 9272cb8233de8f35efc5deac456ec25d
format: sdf
definition:
417
  Mrv0541 02231214402D          

 25 27  0  0  1  0            999 V2000
    7.9871    0.3798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885   -1.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900   -2.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0491   -1.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -0.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    0.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025   -0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885    0.7129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025    0.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4721   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -0.9550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3707    0.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3707   -0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1395   -0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1395    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2420   -1.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    2.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006    0.7770    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 18  1  0  0  0  0
  6 19  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  1  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  6  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  6  0  0  0
 12 13  1  0  0  0  0
 17 18  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>
DB00417

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

> <INCHI_KEY>
InChIKey=BPLBGHOLXOTWMN-MBNYWOFBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37043845426734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
350.093642386

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N2O5S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.7632417063333333

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
350.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.741506321839815

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.390268054489988

> <JCHEM_PKA_STRONGEST_BASIC>
-4.869023346985543

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
85.76800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penicillin V

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00417

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Penicillin V

> <SYNONYMS>
6-phenoxyacetamidopenicillanic acid; Fenoximetilpenicilina; Oracillin; Penicillin Phenoxymethyl; Phenoxomethylpenicillin; Phenoxymethyl Penicillin; Phenoxymethylenepenicillinic acid; Phenoxymethylpenicillin

> <BRANDS>
Apo-Pen-Vk; Beepen-Vk; Betapen-Vk; Crystapen V; Distaquaine V; Fenospen; Fenoxypen; Ledercillin Vk; Oratren; Ospen; Pen-Oral; Pen-V; Pen-Vee; Pen-Vee K; Penicillin Vk; Pfizerpen Vk; Phenocillin; Robicillin Vk; Rocilin; Uticillin Vk; V-Cillin; Veetids

> <SALTS>
Phenoxomethylpenicillin potassium

$$$$


