# compounds

definition_checksum: 574b0bfae8b71da3dd7889236b22fbe7
format: sdf
definition:
  Mrv0541 02231218152D          

 32 35  0  0  1  0            999 V2000
    1.6500   -1.6941    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020   -1.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    0.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969    0.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    0.9029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6635    0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249   -0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140   -1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379   -0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0229    0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1319   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5008    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1459    1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  9  2  1  6  0  0  0
  3 13  2  0  0  0  0
  4 25  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  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
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06212

> <SMILES>
CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/t24-/m1/s1

> <INCHI_KEY>
InChIKey=GYHCTFXIZSNGJT-XMMPIXPASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.16074975549475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
448.155370383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H25ClN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl}-3-methylphenyl)-2-methylbenzamide

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
5.350183720333334

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MASS>
448.941

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.207307471894666

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755283040827209

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1183476269127874

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
129.1552

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]carbonyl}-3-methylphenyl)-2-methylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06212

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tolvaptan

> <BRANDS>
Samsca 

$$$$


definition_checksum: eaf398cdfa8f44ad7ac5518a95fe4f15
format: sdf
definition:
  Mrv0541 02231218152D          

 28 31  0  0  1  0            999 V2000
    8.0006    0.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067    1.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4234    1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    2.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9592   -0.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9592   -1.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -0.1959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -1.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -0.1959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -2.6711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -0.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    1.6361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2155    0.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2178    1.7621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0021    1.5059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6703    1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4407   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
 14  2  1  6  0  0  0
 16  3  1  6  0  0  0
  4 18  1  0  0  0  0
  5 27  2  0  0  0  0
 15  6  1  1  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 22  1  0  0  0  0
 12 26  2  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06213

> <SMILES>
CNC(=O)C1=CN(N=C1)C1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1

> <INCHI_KEY>
InChIKey=LZPZPHGJDAGEJZ-AKAIJSEGSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
37.4810711098328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
390.140015726

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18N8O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}-N-methyl-1H-pyrazole-4-carboxamide

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-2.2520429833333333

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
390.354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.14054554137548

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.370096132673844

> <JCHEM_PKA_STRONGEST_BASIC>
1.6285445869199677

> <JCHEM_POLAR_SURFACE_AREA>
186.46000000000006

> <JCHEM_REFRACTIVITY>
95.4784

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl}-N-methylpyrazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06213

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Regadenoson

> <BRANDS>
Lexiscan

$$$$


definition_checksum: 1e3e6a99fb3a6e55b14171c4dc699fea
format: sdf
definition:
  Mrv0541 02231218152D          

 28 30  0  0  1  0            999 V2000
    5.3939    1.6094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0168    3.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856    9.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    7.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    9.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    8.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    1.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    3.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    3.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    3.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    3.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    4.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826    3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    7.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    7.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    8.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    7.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  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  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06216

> <SMILES>
OC(=O)\C=C/C(O)=O.CN1CC2C(C1)C1=C(OC3=CC=CC=C23)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
InChIKey=GMDCDXMAFMEDAG-BTJKTKAUSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.90320913111734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
401.103000462

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20ClNO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(14),7(12),8,10,15,17-hexaene

> <JCHEM_LOGP>
3.7246065736666667

> <JCHEM_MASS>
401.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.293865870488503

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
81.64990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(14),7(12),8,10,15,17-hexaene; maleic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06216

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Asenapine

> <BRANDS>
Saphris ; Sycrest 

> <SALTS>
Asenapine Maleate 

$$$$


definition_checksum: 37ad475d05bbff2d05ea752452382afc
format: sdf
definition:
  Mrv0541 03241316052D          

 18 18  0  0  0  0            999 V2000
    7.6312    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6312    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878    1.5322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    1.5322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0589    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    1.7457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06218

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=VPPJLAIAVCUEMN-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.68168639862454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
250.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-benzyl-2-acetamido-3-methoxypropanamide

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.022441605333333836

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MASS>
250.2936

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.95793301380014

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.468967174036923

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5064752262578738

> <JCHEM_POLAR_SURFACE_AREA>
67.43

> <JCHEM_REFRACTIVITY>
67.56750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lacosamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06218

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lacosamide

> <SYNONYMS>
Erlosamide; Harkoseride; SPM 927; Vimpat

> <BRANDS>
Vimpat

$$$$


definition_checksum: 3cb971112a1bc9e33b430f73c5620788
format: sdf
definition:
  Mrv0541 05181322202D          

 29 32  0  0  1  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -5.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -5.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572   -5.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -6.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -6.7575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580   -6.8345    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 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
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06228

> <SMILES>
ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=KGFYHTZWPPHNLQ-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.52511644558144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
435.065569098

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18ClN3O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl}thiophene-2-carboxamide

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.8976447186666672

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
435.881

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.860812666820411

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.599336738013132

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6044938462635638

> <JCHEM_POLAR_SURFACE_AREA>
88.18

> <JCHEM_REFRACTIVITY>
104.74369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rivaroxaban

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06228

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rivaroxaban

> <BRANDS>
Xarelto

$$$$


definition_checksum: 678748e55b9f7e371b03c923646a1508
format: sdf
definition:
 
  Mrv0541 06031300272D          
 
 34 37  0  0  1  0            999 V2000
   12.0577   -8.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0577   -9.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7739   -9.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4902   -9.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4902   -8.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7739   -7.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2175   -9.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9294   -9.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278   -9.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3331   -9.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278  -10.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0348   -9.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7511   -9.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7511   -8.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0494   -7.9387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3332   -8.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4757   -7.9255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0348  -10.8682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7419  -11.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4593  -10.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4757   -7.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2603   -8.1805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7453   -7.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2603   -6.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1528  -11.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8672  -10.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8670  -10.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1735   -9.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4591  -10.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5931   -9.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3035  -10.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5929  -11.2681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.5118   -8.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3368   -8.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
 22 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06237

> <SMILES>
COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=WEAJZXNPAWBCOA-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.87315299400589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
483.17856544

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H26ClN7O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.7788129103333343

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
483.951

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.095098012910114

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.527916061280205

> <JCHEM_PKA_STRONGEST_BASIC>
5.537541479961757

> <JCHEM_POLAR_SURFACE_AREA>
125.39000000000001

> <JCHEM_REFRACTIVITY>
131.75099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
avanafil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06237

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Avanafil

> <SYNONYMS>
TA-1790

> <BRANDS>
Stendra 

$$$$


definition_checksum: 03e163ada21b6a87917f2145a8fb90d4
format: sdf
definition:
  Mrv0541 08201311492D          

 16 16  0  0  0  0            999 V2000
    3.0790    1.3159    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0784    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  8  2  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06255

> <SMILES>
OP(O)(=O)C(NC1CCCCC1)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)8-6-4-2-1-3-5-6/h6-8H,1-5H2,(H2,9,10,11)(H2,12,13,14)

> <INCHI_KEY>
InChIKey=GBBBPWVJGMFZGX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.534672963914318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
273.053110305

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H17NO6P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(cyclohexylamino)(phosphono)methyl]phosphonic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-1.7932048380422605

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
273.1605

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.39509063436046077

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1376817251256703

> <JCHEM_PKA_STRONGEST_BASIC>
5.482935015552267

> <JCHEM_POLAR_SURFACE_AREA>
127.09

> <JCHEM_REFRACTIVITY>
57.169200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(cyclohexylamino)(phosphono)methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06255

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Incadronate

> <SYNONYMS>
Cimadronate

> <BRANDS>
Bisphonal; Yin Fu

> <SALTS>
Incadronate disodium hydrate; Incadronate sodium

$$$$


definition_checksum: 02deed5e7d82e6669f2b1aeae1ba4586
format: sdf
definition:
  Mrv0541 02231218162D          

 15 15  0  0  1  0            999 V2000
    2.8075    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.1096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  2  0  0  0  0
  8  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06262

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m1/s1

> <INCHI_KEY>
InChIKey=QXWYKJLNLSIPIN-SFYZADRCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.632358690478345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
213.063722467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-2.7110136124904325

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MASS>
213.1873

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.384501138977436

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4644187863117786

> <JCHEM_PKA_STRONGEST_BASIC>
8.715370201253013

> <JCHEM_POLAR_SURFACE_AREA>
124.01

> <JCHEM_REFRACTIVITY>
50.28560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
droxidopa

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06262

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Droxidopa

> <SYNONYMS>
L-Dihydroxyphenylserine; L-DOPS; L-threo-dihydroxyphenylserine

> <BRANDS>
Dops; Northera

$$$$


definition_checksum: 0965fd2ea51af6c41a683ce0af74c01b
format: sdf
definition:
  Mrv0541 02231218162D          

 36 39  0  0  1  0            999 V2000
    5.8137   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012   -0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2262   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -1.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8812   -1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8812   -0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1376    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9449    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1376   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2012    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    2.8876    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  7  1  0  0  0  0
  1 19  1  0  0  0  0
  4 25  1  0  0  0  0
  4 33  1  0  0  0  0
  5 30  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 32  1  0  0  0  0
 10 26  2  0  0  0  0
 11 24  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06267

> <SMILES>
CCCOC1=C(C=C(C=C1)S(=O)(=O)NCCC1CCCN1C)C1=NC(=O)C2=C(N1)C(CCC)=NN2C

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)

> <INCHI_KEY>
InChIKey=IYFNEFQTYQPVOC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
56.34124295742618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
516.25187436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H36N6O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1-methyl-7-oxo-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzene-1-sulfonamide

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
1.6629407692809368

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
516.656

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.534232164162704

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.211661117101456

> <JCHEM_PKA_STRONGEST_BASIC>
8.475337403358353

> <JCHEM_POLAR_SURFACE_AREA>
117.92000000000002

> <JCHEM_REFRACTIVITY>
153.1134

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udenafil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06267

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Udenafil

> <BRANDS>
Zydena

$$$$


name: 216235
definition_checksum: 80fdc9a3c5e9f3fa27079f86e2b86daf
format: sdf
definition:
216235
  Mrv0541 02241213002D          

 29 32  0  0  0  0            999 V2000
    3.4449   -2.3243    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    0.1898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    2.1528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349   -0.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349   -1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    1.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    0.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -0.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963    1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2398    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2398   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2164   -0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    2.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 26  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06268

> <SMILES>
CC1=NOC(NS(=O)(=O)C2=C(SC=C2)C(=O)CC2=CC3=C(OCO3)C=C2C)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3

> <INCHI_KEY>
InChIKey=PHWXUGHIIBDVKD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.11652205319554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
454.006005309

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15ClN2O6S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-2H-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.091685922

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MASS>
454.905

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.420143849604173

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8883305321764725

> <JCHEM_PKA_STRONGEST_BASIC>
0.7450561162550599

> <JCHEM_POLAR_SURFACE_AREA>
107.73

> <JCHEM_REFRACTIVITY>
105.80450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sitaxentan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06268

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sitaxentan

> <BRANDS>
Thelin

$$$$


definition_checksum: 9e3a0e70ac068b2fa45041dd996e907a
format: sdf
definition:
  Mrv0541 02231218162D          

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    5.5541    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0791   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6515   -1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 15  1  0  0  0  0
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 28 30  2  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06274

> <SMILES>
C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1

> <INCHI_KEY>
InChIKey=UPNUIXSCZBYVBB-JVFUWBCBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.77327562863968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
424.236207522

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamido]acetic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
0.8221535913906884

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
424.5326

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.747830001391664

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7093873384880482

> <JCHEM_PKA_STRONGEST_BASIC>
10.664563055671838

> <JCHEM_POLAR_SURFACE_AREA>
89.86999999999999

> <JCHEM_REFRACTIVITY>
120.55930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alvimopan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06274

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Alvimopan

> <BRANDS>
Entereg

$$$$


definition_checksum: 6f6f233adbfc4295b573ec28f61894ed
format: sdf
definition:
 
  Mrv0541 02231218162D          
 
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   15.5940  -14.8140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8928  -16.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1502  -14.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2952  -15.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5940  -13.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1502  -16.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5940  -16.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1502  -13.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9964  -14.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2240  -22.2389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   22.7652  -13.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06287

> <SMILES>
OCC(C)(CO)C(=O)O[C@@H]1CC[C@@H](C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@@H](OC)C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1

> <INCHI_KEY>
InChIKey=CBPNZQVSJQDFBE-FUXHJELOSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
112.71414689360529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
1029.602485741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C56H87NO16

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
7.129959347000002

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MASS>
1030.2871

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.402186538933488

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963740579032375

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8802756644755236

> <JCHEM_POLAR_SURFACE_AREA>
241.95999999999995

> <JCHEM_REFRACTIVITY>
277.06649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06287

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Temsirolimus

> <BRANDS>
Torisel

$$$$


definition_checksum: 1c9c31b7518efbc313f66433f9cc0bd0
format: sdf
definition:
  Mrv0541 02231218162D          

 25 26  0  0  1  0            999 V2000
    3.5220    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806   -0.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8482   -1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.4751    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 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 25  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
  8 21  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 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06288

> <SMILES>
CCN1CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)

> <INCHI_KEY>
InChIKey=NTJOBXMMWNYJFB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.82259907992241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
369.172227057

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H27N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
0.2512876846666668

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
369.479

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.611193365980647

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.032645979721941

> <JCHEM_PKA_STRONGEST_BASIC>
7.0515122111657424

> <JCHEM_POLAR_SURFACE_AREA>
101.73

> <JCHEM_REFRACTIVITY>
99.84480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amisulpride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06288

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Amisulpride

> <BRANDS>
Deniban; Solian

$$$$


definition_checksum: 7937a4f342798b6a806ec27db14f6d5d
format: sdf
definition:
  Mrv0541 01011415462D          

 55 61  0  0  0  0            999 V2000
   -2.8348   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492   -1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -2.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913   -1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913   -1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -3.1943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030   -3.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -3.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -2.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    1.5352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8480    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    0.8678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1915    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    0.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    1.5822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    2.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    2.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839    1.5822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5702    0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    0.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    0.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    0.8238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836    0.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017    1.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360    2.1953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3715    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    3.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    4.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    2.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267    1.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    2.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    2.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -2.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960    0.1327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 12  1  0  0  0  0
  4 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  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
 19 22  1  1  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 29  1  0  0  0  0
 29 47  1  0  0  0  0
 38 48  1  0  0  0  0
 38 49  1  0  0  0  0
 49 48  1  0  0  0  0
 39 50  1  6  0  0  0
 20 51  1  6  0  0  0
 15 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 24 55  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06290

> <SMILES>
[H][C@]12C[C@]1(NC(=O)[C@]1([H])CC(C[C@@]1([H])C(=O)N(C)CCCC\C=C/2)OC1=CC(=NC2=C(C)C(OC)=CC=C12)C1=NC(=CS1)C(C)C)C(=O)NS(=O)(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24?,27+,28+,38+/s2

> <INCHI_KEY>
InChIKey=JTZZSQYMACOLNN-RCSAWCOCNA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
79.97827988838363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
749.291690263

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H47N5O7S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,6R,7Z,15R)-N-(cyclopropanesulfonyl)-17-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.0⁴,⁶]octadec-7-ene-4-carboxamide

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.5567542586666665

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MASS>
749.939

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802016646612

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7724131151002673

> <JCHEM_PKA_STRONGEST_BASIC>
1.6153862259892895

> <JCHEM_POLAR_SURFACE_AREA>
156.89

> <JCHEM_REFRACTIVITY>
206.94939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,6R,7Z,15R)-N-(cyclopropanesulfonyl)-17-{[2-(4-isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl]oxy}-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.0⁴,⁶]octadec-7-ene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06290

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
SIMEPREVIR

> <SYNONYMS>
TMC435; TMC435350

> <BRANDS>
OLYSIO

$$$$


definition_checksum: b0dd70f5d9336e31fbaa47cbeb94ecf5
format: sdf
definition:
  Mrv0541 01101412212D          

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    6.8912  -25.9042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6032  -25.4958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6032  -24.6708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8912  -24.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3171  -25.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653  -25.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06292

> <SMILES>
CCOC1=CC=C(CC2=C(Cl)C=CC(=C2)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/s2

> <INCHI_KEY>
InChIKey=JVHXJTBJCFBINQ-IUASJKBENA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.357378599658446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
408.133966239

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25ClO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.1109003033333336

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
408.873

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.456757261629466

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.56788240171166

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979190369034347

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
104.93010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dapagliflozin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06292

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dapagliflozin

> <BRANDS>
Farxiga

$$$$


name: 11243969
definition_checksum: 9cfd5777a88ce40782fda422a6af020b
format: sdf
definition:
11243969
  Mrv0541 02241213002D          

 23 27  0  0  1  0            999 V2000
    3.0303    2.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    0.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838   -0.8325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -1.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846   -2.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06335

> <SMILES>
N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1

> <INCHI_KEY>
InChIKey=QGJUIPDUBHWZPV-SGTAVMJGSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.21637212755824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
315.194677059

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-0.07953443200000038

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
315.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.743205216079474

> <JCHEM_PKA_STRONGEST_BASIC>
7.8981657875150555

> <JCHEM_POLAR_SURFACE_AREA>
90.35

> <JCHEM_REFRACTIVITY>
83.9913

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saxagliptin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06335

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Saxagliptin

> <BRANDS>
Onglyza

> <SALTS>
Saxagliptin Hydrochloride 

$$$$


definition_checksum: 3ad8c24a842eb954f6b20421478702d1
format: sdf
definition:
  Mrv0541 04211314522D          

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   -8.8666   -0.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.1828    1.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6704   11.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   11.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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 61102  1  0  0  0  0
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110111  1  0  0  0  0
111112  1  0  0  0  0
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118119  1  0  0  0  0
119120  1  0  0  0  0
120121  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06402

> <SMILES>
Cl.CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C3OC4=CC=C(C=C4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(C=C2OC2=CC=C(C=C2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC4=O)C4=CC=C(O)C(=C4)C4=C(C=C(O)C(CNCP(O)(O)=O)=C4O)[C@H](NC2=O)C(O)=O)=C3)O[C@@H](C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C80H106Cl2N11O27P.ClH/c1-7-8-9-10-11-12-13-14-21-85-22-23-87-80(5)32-57(115-37(4)71(80)103)119-70-68(102)67(101)55(34-94)118-79(70)120-69-53-28-41-29-54(69)117-52-20-17-40(27-46(52)82)65(99)63-77(109)91-61(78(110)111)43-30-50(96)44(33-86-35-121(112,113)114)66(100)58(43)42-25-38(15-18-49(42)95)59(74(106)93-63)90-75(107)60(41)89-73(105)48(31-56(83)97)88-76(108)62(92-72(104)47(84-6)24-36(2)3)64(98)39-16-19-51(116-53)45(81)26-39;/h15-20,25-30,36-37,47-48,55,57,59-65,67-68,70-71,79,84-87,94-96,98-103H,7-14,21-24,31-35H2,1-6H3,(H2,83,97)(H,88,108)(H,89,105)(H,90,107)(H,91,109)(H,92,104)(H,93,106)(H,110,111)(H2,112,113,114);1H/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,67+,68-,70+,71+,79-,80-;/m0./s1

> <INCHI_KEY>
InChIKey=GSSIWSIRBWAZHG-ACOPVEIWSA-N

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
175.04854680204454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_EXACT_MASS>
1789.614106906

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C80H107Cl3N11O27P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40S)-22-(carbamoylmethyl)-5,15-dichloro-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-{[2-(decylamino)ethyl]amino}-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-36-{[(phosphonomethyl)amino]methyl}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
-6.162542770621307

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
1792.096

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.1551198330638965

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5501921533565577

> <JCHEM_PKA_STRONGEST_BASIC>
9.992810425153209

> <JCHEM_POLAR_SURFACE_AREA>
598.0899999999999

> <JCHEM_REFRACTIVITY>
429.4118

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40S)-22-(carbamoylmethyl)-5,15-dichloro-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-{[2-(decylamino)ethyl]amino}-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-36-{[(phosphonomethyl)amino]methyl}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06402

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Telavancin

> <BRANDS>
Vibativ 

> <SALTS>
Telavancin Hydrochloride 

$$$$


definition_checksum: 60b2008fe0763e2c6f8eaf230973b3c2
format: sdf
definition:
  Mrv0541 02081314252D          

 28 30  0  0  0  0            999 V2000
   19.6062   -5.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8917   -4.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8917   -3.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3206   -4.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3206   -3.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6062   -3.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6062   -5.8391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6062   -2.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8917   -6.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8917   -7.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1772   -7.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1772   -5.8391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4628   -6.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4628   -7.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1772   -8.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7483   -7.4891    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   16.7483   -5.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7483   -5.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0338   -4.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0338   -3.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4628   -4.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4628   -3.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7483   -3.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3193   -5.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1772   -5.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7483   -2.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7483   -1.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6062   -1.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  3  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 11  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  3  0  0  0  0
  8 28  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06414

> <SMILES>
CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)

> <INCHI_KEY>
InChIKey=PYGWGZALEOIKDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.07415741643099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
434.049071779

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15BrN6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
5.536511323000001

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
435.277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.913076948701008

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.491133537019522

> <JCHEM_PKA_STRONGEST_BASIC>
4.130757248507509

> <JCHEM_POLAR_SURFACE_AREA>
120.63999999999999

> <JCHEM_REFRACTIVITY>
111.8711

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06414

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Etravirine

> <BRANDS>
Intelence

$$$$


name: 71388
definition_checksum: c43cf76bae19483c4dc7d814c7fe3e05
format: sdf
definition:
71388
  Mrv0541 02231218162D          

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  1  2  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
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M  STY  4   1 SRU   2 SRU   3 SRU   4 SRU
M  SPL  1   1   4
M  SCN  1   1 HT 
M  SAL   1  3   8   9  10
M  SDI   1  4    1.6204   -1.4270    1.6204   -3.4895
M  SDI   1  4    3.1599   -3.4895    3.1599   -1.4270
M  SBL   1  2   8  11
M  SMT   1 m
M  SCN  1   2 HT 
M  SAL   2  3  28  29  30
M  SDI   2  4   -1.9601   -1.4379   -1.9601   -3.5004
M  SDI   2  4   -0.4206   -3.5004   -0.4206   -1.4379
M  SBL   2  2  28  31
M  SMT   2 m
M  SCN  1   3 HT 
M  SAL   3  3  48  49  50
M  SDI   3  4    5.5533   -1.2611    5.5533   -3.3236
M  SDI   3  4    7.0928   -3.3236    7.0928   -1.2611
M  SBL   3  2  49  52
M  SMT   3 m
M  SCN  1   4 HT 
M  SAL   4 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   4  5  16  17  18  19  20
M  SDI   4  4    1.3080   -0.9133    1.5744    0.0401
M  SDI   4  4    4.9808    0.1994    4.8456   -0.7814
M  SBL   4  2  62  41
M  SMT   4 n
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06439

> <INCHI_IDENTIFIER>
InChI=1S/C51H80O6/c1-35-25-41(50(13,14)33-47(5,6)7)29-37(44(35)56-23-20-53)27-39-31-42(51(15,16)34-48(8,9)10)30-38(45(39)57-24-21-54)26-36-28-40(17-18-43(36)55-22-19-52)49(11,12)32-46(2,3)4/h17-18,25,28-31,52-54H,19-24,26-27,32-34H2,1-16H3

> <INCHI_KEY>
InChIKey=UTFVNNPSMPINLE-UHFFFAOYSA-N

> <JCHEM_FORMAL_CHARGE>
0

> <DRUGBANK_ID>
DB06439

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tyloxapol

> <BRANDS>
Alevaire

$$$$


definition_checksum: 6b39b1f9bbced7286d45d0c95d39cc3b
format: sdf
definition:
  Mrv0541 04231317552D          

 31 34  0  0  0  0            999 V2000
    4.5471  -20.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325  -20.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325  -21.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470  -21.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615  -21.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615  -20.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903  -20.5494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903  -21.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759  -21.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048  -20.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1193  -20.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192  -21.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048  -21.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5284  -22.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 18  2  0  0  0  0
 31 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06589

> <SMILES>
CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)

> <INCHI_KEY>
InChIKey=CUIHSIWYWATEQL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.413034809597164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
437.163393705

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23N7O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.548707246333334

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
437.518

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.258365078693753

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.410158837766533

> <JCHEM_PKA_STRONGEST_BASIC>
5.0695217236883074

> <JCHEM_POLAR_SURFACE_AREA>
119.03

> <JCHEM_REFRACTIVITY>
132.18130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pazopanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06589

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pazopanib

> <BRANDS>
Votrient 

> <SALTS>
Pazopanib Hydrochloride 

$$$$


definition_checksum: b827d1dec94585d458a74c7aae432ffb
format: sdf
definition:
  Mrv0541 04291311152D          

 44 48  0  0  0  0            999 V2000
   -5.8339    2.6813    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2506    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5484    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945    5.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    4.5928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820    3.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    4.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    5.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527    5.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671    6.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    5.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2961    6.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    4.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    5.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    3.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    4.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5304    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    3.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    4.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1137    3.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    5.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    5.0384    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    2.1509    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4380    3.3884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093    4.6247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494    3.5874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    4.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    4.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362    4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6362    3.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    3.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    4.2792    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4612    4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6987    4.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  8  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 19  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  6  0  0  0
 21 26  1  0  0  0  0
 22 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 35 33  1  0  0  0  0
 33 36  2  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 39 43  2  0  0  0  0
 42 44  1  0  0  0  0
 11 12  2  0  0  0  0
M  CHG  2  31  -1  42   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06590

> <SMILES>
[H][C@]12SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N\OCC)\C1=NSC(NP(O)(O)=O)=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13+/t14-,19-/m1/s1

> <INCHI_KEY>
InChIKey=ZCCUWMICIWSJIX-XHNDKCDBSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
63.774136357101966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
684.01027896

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21N8O8PS4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{[(6R,7R)-2-carboxylato-7-[(2E)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridin-1-ium

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-3.7164005042955233

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
684.685

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8535693876028914

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8008863314816121

> <JCHEM_PKA_STRONGEST_BASIC>
0.389556139760198

> <JCHEM_POLAR_SURFACE_AREA>
223.24

> <JCHEM_REFRACTIVITY>
171.6290999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{[(6R,7R)-2-carboxylato-7-[(2E)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06590

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ceftaroline fosamil

> <SYNONYMS>
(6R,7R)-7-[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; Ceftaroline; PPI 0903; Teflaro

> <BRANDS>
Teflaro; Zinforo

$$$$


definition_checksum: bdce8c529cb853d0b2826225b2c72e99
format: sdf
definition:
  Mrv0541 02231218172D          

 18 19  0  0  0  0            999 V2000
    2.3645    0.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649   -1.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.2661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458   -1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  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
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06594

> <SMILES>
COC1=CC2=C(C=CC=C2CCNC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)

> <INCHI_KEY>
InChIKey=YJYPHIXNFHFHND-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.17506315193257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
243.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.038327551

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
243.301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.96453318039661

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9409155616357626

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
71.64360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
agomelatine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06594

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Agomelatine

> <BRANDS>
Melitor; Valdoxan

$$$$


definition_checksum: 7196e60800088d745dee271c1311461c
format: sdf
definition:
  Mrv0541 02231218172D          

 34 38  0  0  0  0            999 V2000
    6.6515    0.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519   -2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1718    2.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -0.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -0.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2102   -2.5515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   -2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2102    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082    1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9155    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9791    3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  2  0  0  0  0
  3 28  2  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  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 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06605

> <SMILES>
COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)

> <INCHI_KEY>
InChIKey=QNZCBYKSOIHPEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.62412629014736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
459.190654313

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H25N5O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.8270722460000008

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
459.4971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.119041854889453

> <JCHEM_PKA_STRONGEST_BASIC>
-1.623309977523359

> <JCHEM_POLAR_SURFACE_AREA>
110.75999999999999

> <JCHEM_REFRACTIVITY>
126.90100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apixaban

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06605

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Apixaban

> <BRANDS>
Eliquis

$$$$


definition_checksum: 74841f68cea33f988670262027b6cc5d
format: sdf
definition:
 
  Mrv0541 06071313172D          
 
 36 39  0  0  0  0            999 V2000
    5.8656  -12.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656  -13.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801  -14.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945  -13.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945  -12.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801  -12.3567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090  -14.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7235  -13.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7235  -12.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090  -12.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801  -14.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395  -12.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551  -12.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2949  -15.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2949  -16.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0094  -16.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7238  -16.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7238  -15.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0094  -14.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4396  -16.4824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8576  -12.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5726  -12.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2682  -12.3764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9728  -12.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6880  -12.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6883  -11.5456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9837  -11.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2685  -11.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4318  -14.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1505  -13.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871  -16.4777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4416  -14.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1661  -15.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289  -14.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102  -14.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -11.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  3  0  0  0  0
 26 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06616

> <SMILES>
COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)

> <INCHI_KEY>
InChIKey=UBPYILGKFZZVDX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
56.142286965511715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
529.164745233

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H29Cl2N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.087721830999999

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
530.446

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.477387614447181

> <JCHEM_PKA_STRONGEST_BASIC>
8.428822002983459

> <JCHEM_POLAR_SURFACE_AREA>
82.88000000000002

> <JCHEM_REFRACTIVITY>
142.12089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bosutinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06616

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bosutinib

> <SYNONYMS>
Bosulif®; Bosutinib Monohydrate; SKI-606

> <BRANDS>
Bosulif 

$$$$


definition_checksum: 439b20bb1c955334d3f12de9691ec6c7
format: sdf
definition:
  Mrv0541 02231218172D          

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

> <DATABASE_ID>
DB06623

> <SMILES>
CCOC(=O)NC1=C(N)N=C(NCC2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)

> <INCHI_KEY>
InChIKey=JUUFBMODXQKSTD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.36669368985095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
304.133554013

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-(2-amino-6-{[(4-fluorophenyl)methyl]amino}pyridin-3-yl)carbamate

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.669325134

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
304.3195

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.896985725687195

> <JCHEM_PKA_STRONGEST_BASIC>
7.502075337266869

> <JCHEM_POLAR_SURFACE_AREA>
89.27

> <JCHEM_REFRACTIVITY>
85.4865

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flupirtine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06623

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Flupirtine

> <BRANDS>
Awegal; Effirma; Efiret; Katadolon; Metanor; Trancolong

> <SALTS>
Flupirtine maleate

$$$$


definition_checksum: 7d5b4b3015471f41b49cf732a822d076
format: sdf
definition:
 
  Mrv0541 04241314542D          
 
  7  7  0  0  0  0            999 V2000
   12.7287  -10.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7287  -11.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4448  -11.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1568  -11.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1568  -10.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4448  -10.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4460   -9.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06637

> <SMILES>
NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)

> <INCHI_KEY>
InChIKey=NUKYPUAOHBNCPY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.621496288874283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
94.053098202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridin-4-amine

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.07335256499999997

> <ALOGPS_LOGS>
0.46

> <JCHEM_MASS>
94.1145

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.948003829469476

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
28.6015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4 aminopyridine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06637

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dalfampridine

> <SYNONYMS>
4-Aminopyridine; 4-AP; EL-970; Fampridine; Fampridine-SR

> <BRANDS>
Ampyra ; Fampyra 

$$$$


definition_checksum: 9f9bcd3a030966d114819677adb92a29
format: sdf
definition:
  Mrv0541 08291315112D          

 77 84  0  0  1  0            999 V2000
   15.4754   -6.2574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1865   -5.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7643   -5.8391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4754   -7.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8976   -6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6086   -5.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3197   -6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0308   -5.8391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1865   -7.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7643   -7.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0533   -6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3422   -5.8391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0533   -7.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6311   -6.2574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3422   -5.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1865   -8.3488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8976   -8.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4754   -8.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7643   -8.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4754   -9.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6086   -8.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6086   -7.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3615   -7.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0726   -7.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0726   -8.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3615   -8.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7837   -7.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4948   -7.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2059   -7.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2059   -6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9588   -5.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6699   -6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6699   -7.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9588   -7.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7643  -10.0219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0533   -9.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7643  -10.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4754  -11.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1865  -10.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9394  -11.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9394  -12.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2283  -12.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4754  -12.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3422  -10.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0533   -8.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6311   -7.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3422   -7.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9200   -7.5122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2090   -7.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9200   -8.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979   -7.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3422   -8.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0396  -10.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0716  -11.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2539  -11.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8137  -12.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8559  -10.9575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378  -10.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6372  -10.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7829  -10.1889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0566   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1429   -3.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8104   -4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9499   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3624   -4.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1845   -2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6168   -2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8145   -2.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5799   -3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 12 15  1  6  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 20 35  1  0  0  0  0
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 50 56  1  0  0  0  0
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 63 65  1  0  0  0  0
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 76 75  1  0  0  0  0
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 77 76  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06663

> <SMILES>
NCCCC[C@@H]1NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(OCC3=CC=CC=C3)C=C2)NC1=O)OC(=O)NCCN)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/t43-,46+,47+,48-,49+,50+,51+/m1/s1

> <INCHI_KEY>
InChIKey=VMZMNAABQBOLAK-DBILLSOUSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
111.29173163855151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
1046.50142376

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C58H66N10O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,12S,15S,19R,20aS)-9-(4-aminobutyl)-15-benzyl-12-{[4-(benzyloxy)phenyl]methyl}-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexaoxo-3-phenyl-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-19-yl N-(2-aminoethyl)carbamate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.676563247196065

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MASS>
1047.2062

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.775592881893543

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.085555855356212

> <JCHEM_PKA_STRONGEST_BASIC>
10.427096127416792

> <JCHEM_POLAR_SURFACE_AREA>
281.2

> <JCHEM_REFRACTIVITY>
286.6616

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,12S,15S,19R,20aS)-9-(4-aminobutyl)-15-benzyl-12-{[4-(benzyloxy)phenyl]methyl}-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexaoxo-3-phenyl-tetradecahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-19-yl N-(2-aminoethyl)carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06663

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pasireotide

> <BRANDS>
Signifor

> <SALTS>
Pasireotide diaspartate

$$$$


name: [NO NAME]
definition_checksum: 5982c0317751330065eb1196d769707c
format: sdf
definition:
[NO NAME]
  Mrv0541 04231207232D          
Created with ChemWriter - http://chemwriter.com
 33 37  0  0  0  0            999 V2000
   11.9391   -1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6581   -0.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860    0.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150   -0.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    1.8702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6581   -1.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884   -1.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150    0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8715    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570    0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7294   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4439   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2646    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1585   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    1.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1585   -1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4439   -2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9391   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9064    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4206   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2456   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
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  4 15  1  0  0  0  0
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  5 25  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  3  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
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 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 20 27  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06684

> <SMILES>
NC(=O)C1=CC2=C(O1)C=CC(=C2)N1CCN(CCCCC2=CNC3=C2C=C(C=C3)C#N)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)

> <INCHI_KEY>
InChIKey=SGEGOXDYSFKCPT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.024221394025105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
441.216475133

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H27N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.715303905999999

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
441.5249

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.006896668546844

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.192647847280742

> <JCHEM_PKA_STRONGEST_BASIC>
8.604416954748784

> <JCHEM_POLAR_SURFACE_AREA>
102.28999999999999

> <JCHEM_REFRACTIVITY>
129.71140000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06684

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vilazodone

> <BRANDS>
Viibryd

> <SALTS>
Vilazodone hydrochloride

$$$$


definition_checksum: 7a3f70de031f2ddccca5df541e42184a
format: sdf
definition:
 
  Mrv0541 02231218172D          
 
 24 22  0  0  0  0            999 V2000
   11.3365   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6234   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7663   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9066   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5922   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3054   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0185   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7352   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0578   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4447   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -9.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0578   -8.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1579   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8710   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5840   -9.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2972   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956  -11.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102  -11.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8249  -11.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396  -11.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06689

> <SMILES>
NCCO.CCCCCCCC\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,1-3H2/b10-9-;

> <INCHI_KEY>
InChIKey=KGWDUNBJIMUFAP-KVVVOXFISA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09236676605768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
343.308644183

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H41NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-octadec-9-enoic acid; 2-aminoethan-1-ol

> <JCHEM_LOGP>
6.783798451000001

> <JCHEM_MASS>
343.5444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.4022

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ethanolamine; oleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06689

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethanolamine Oleate

> <SYNONYMS>
beta-Hydroxyethylammonium oleate; Monoethanolamine oleate

> <BRANDS>
Ethamolin; Oldamin

$$$$


definition_checksum: 2f0502f45bc9a20ba2a46e76744f9d6c
format: sdf
definition:
  Mrv0541 04191212182D          
 
 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -2.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 20  2  0  0  0  0
 21 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06691

> <SMILES>
COC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3

> <INCHI_KEY>
InChIKey=YECBIJXISLIIDS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.89269379092978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.184112373

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.043521151666666

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
285.384

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.76397449417684

> <JCHEM_POLAR_SURFACE_AREA>
28.6

> <JCHEM_REFRACTIVITY>
87.73810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrilamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06691

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mepyramine

> <SYNONYMS>
pyrilamine

$$$$


definition_checksum: db9ed22e1b236e7b9a347af5d61b161b
format: sdf
definition:
  Mrv0541 02241212362D          

 18 19  0  0  0  0            999 V2000
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  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>
DB06694

> <SMILES>
CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)

> <INCHI_KEY>
InChIKey=HUCJFAOMUPXHDK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.8526573853075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
244.193948778

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H24N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.7755392423333323

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
244.3752

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.287868203701459

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
77.81760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xylometazoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06694

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Xylometazoline

> <SYNONYMS>
Xylomethazoline

> <BRANDS>
Otriven; Otrivin; Otrivine; Otrix; Xylomet; Xylostar

$$$$


definition_checksum: 4ae5df6afd93258833e47d9fd31212ba
format: sdf
definition:
  Mrv0541 02241212382D          

 46 49  0  0  0  0            999 V2000
  -11.1695   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7570   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9320   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5195    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6945    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2820    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4570    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0445    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4570    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    2.7299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195    3.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 11 46  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06695

> <SMILES>
CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)

> <INCHI_KEY>
InChIKey=KSGXQBZTULBEEQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
71.1146649339797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
627.316917457

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H41N7O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 3-(1-{2-[({4-[amino({[(hexyloxy)carbonyl]imino})methyl]phenyl}amino)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.593332732

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MASS>
627.7332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.89048494137254

> <JCHEM_PKA_STRONGEST_BASIC>
3.86977496210892

> <JCHEM_POLAR_SURFACE_AREA>
154.03

> <JCHEM_REFRACTIVITY>
176.429

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-(1-{2-[({4-[amino({[(hexyloxy)carbonyl]imino})methyl]phenyl}amino)methyl]-1-methyl-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06695

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dabigatran etexilate

> <SYNONYMS>
Ethyl 3-[[[4-[[[(hexyloxyl)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino] propanoate

> <BRANDS>
Pradax; Pradaxa; Rendix

> <SALTS>
Dabigatran etexilate mesilate 

$$$$


name: ChEBI
definition_checksum: d7b8942f084032209e04df0f5844e0fe
format: sdf
definition:
ChEBI
  Mrv0541 04191212182D          

 38 40  0  0  1  0            999 V2000
   15.2041  -13.6449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2041  -12.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4892  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8017  -12.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8017  -13.6449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4892  -14.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867  -14.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867  -14.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3718  -15.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3718  -16.1198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0592  -16.5323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7742  -16.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742  -15.2949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6568  -16.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9191  -14.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867  -12.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4892  -14.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6568  -14.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9191  -14.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9143  -16.9448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2268  -16.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4844  -16.9448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4844  -17.7698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1994  -18.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9143  -17.7698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7969  -16.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0545  -16.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7694  -18.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1994  -19.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6293  -18.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0592  -17.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2026  -17.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9171  -17.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6316  -17.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7737  -17.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7737  -18.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4882  -17.3573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4882  -16.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  6  1  1  0  0  0  0
 10 14  1  6  0  0  0
  1 15  1  1  0  0  0
  5  7  1  6  0  0  0
  4 16  1  6  0  0  0
 13 17  1  1  0  0  0
  8  7  1  6  0  0  0
 11 31  1  1  0  0  0
  1  2  1  0  0  0  0
  9 18  1  1  0  0  0
  2  3  1  0  0  0  0
 15 19  1  0  0  0  0
  3  4  1  0  0  0  0
 22 26  1  1  0  0  0
 26 27  1  0  0  0  0
 20 14  1  6  0  0  0
 23 28  1  6  0  0  0
  4  5  1  0  0  0  0
 24 29  1  1  0  0  0
  5  6  1  0  0  0  0
 25 30  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 31 35  1  0  0  0  0
 35 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06696

> <SMILES>
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1

> <INCHI_KEY>
InChIKey=MKKYBZZTJQGVCD-XTCKQBCOSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
56.654180440988966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
552.311891658

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H44N6O10

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-6.8532721766666675

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MASS>
552.619

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.009636566779157

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.491435608963013

> <JCHEM_PKA_STRONGEST_BASIC>
9.985133112369638

> <JCHEM_POLAR_SURFACE_AREA>
297.27

> <JCHEM_REFRACTIVITY>
129.08349999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arbekacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06696

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Arbekacin

$$$$


definition_checksum: 01b69802c4ed9cd1e68753572f363961
format: sdf
definition:
  Mrv0541 04191212182D          

 24 27  0  0  1  0            999 V2000
   16.4957  -10.5233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7811  -10.9341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2171  -10.9410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4992   -9.7017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5532  -10.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0078  -10.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7846  -11.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2171  -11.7695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9282  -10.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2171   -9.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0573   -9.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5567   -9.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7627   -9.8397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4992  -12.1837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9317  -12.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9282   -9.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2171   -8.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288   -9.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9446   -9.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5026  -13.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0596  -11.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248  -11.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4957   -8.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7806  -13.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  0  0  0  0
 10 17  1  6  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  1  0  0  0
  8 14  1  0  0  0  0
 10 16  1  0  0  0  0
 13 12  1  6  0  0  0
 13 18  1  0  0  0  0
  2 21  1  1  0  0  0
  3 22  1  6  0  0  0
  4 23  1  6  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06697

> <SMILES>
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1

> <INCHI_KEY>
InChIKey=SXYIRMFQILZOAM-HVNFFKDJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.1172589393334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
298.178023942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H26O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.481392020333333

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MASS>
298.3746

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9321047193755327

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
74.66050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06697

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Artemether

> <SYNONYMS>
Dihydroartemisinin methyl ether; Dihydroqinghaosu methyl ether; SM-224

$$$$


definition_checksum: 7c02a1204fdbc122f330b7a667786902
format: sdf
definition:
  Mrv0541 02241212462D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06698

> <SMILES>
CNCCC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3

> <INCHI_KEY>
InChIKey=UUQMNUMQCIQDMZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.847788149387792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
136.100048394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl[2-(pyridin-2-yl)ethyl]amine

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.6324068453333336

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MASS>
136.1943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.769621036671913

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
41.326299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betahistine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06698

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Betahistine

> <BRANDS>
Serc

$$$$


name: 44151801
definition_checksum: 994553f7840c281869b2c4ec5ba5ec53
format: sdf
definition:
44151801
  Mrv0541 02241212462D          

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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06699

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCCC1C(=O)N[C@H](C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t47-,59+,60+,61-,62-,63-,64+,65-,66-,67+,68?/m1/s1

> <INCHI_KEY>
InChIKey=MEUCPCLKGZSHTA-RHCWOGDZSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
169.02670793667087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_EXACT_MASS>
1630.748797045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C82H103ClN18O16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-N-{4-[(2S)-2-{[(1R)-2-[4-(carbamoylamino)phenyl]-1-{[(1S)-1-{[(2S)-1-(2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl)-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]ethyl]phenyl}-2,6-dioxo-1,3-diazinane-4-carboxamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
-1.416469101163208

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MASS>
1632.259

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.559344421700287

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.488389715412776

> <JCHEM_PKA_STRONGEST_BASIC>
11.02222861461806

> <JCHEM_POLAR_SURFACE_AREA>
512.8699999999995

> <JCHEM_REFRACTIVITY>
431.1280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-N-{4-[(2S)-2-{[(1R)-2-[4-(carbamoylamino)phenyl]-1-{[(1S)-1-{[(2S)-1-(2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl)-6-(isopropylamino)-1-oxohexan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]ethyl]phenyl}-2,6-dioxo-1,3-diazinane-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06699

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Degarelix

> <BRANDS>
Firmagon

> <SALTS>
Degarelix Acetate 

$$$$


definition_checksum: bdb5bdb72cf3e3b444a5c9c8978f1078
format: sdf
definition:
  Mrv0541 02241212462D          

 19 20  0  0  0  0            999 V2000
    2.1552    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145    1.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    0.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06700

> <SMILES>
CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3

> <INCHI_KEY>
InChIKey=KYYIDSXMWOZKMP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.29245125442269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
263.188529049

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.293426606330164

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
263.3752

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.456634663426502

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.111714219159039

> <JCHEM_PKA_STRONGEST_BASIC>
8.871147401604278

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
78.5419

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desvenlafaxine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06700

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Desvenlafaxine

> <SYNONYMS>
O-desmethylvenlafaxine; ODV

> <BRANDS>
Pristiq

> <SALTS>
Desvenlafaxine Succinate 

$$$$


name: 154101
definition_checksum: 2327419c74c20d601d7988dfeed43def
format: sdf
definition:
154101
  Mrv0541 02241212462D          

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

> <DATABASE_ID>
DB06701

> <SMILES>
COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1

> <INCHI_KEY>
InChIKey=DUGOZIWVEXMGBE-CHWSQXEVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.226923219726338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
233.141578857

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.254935081666666

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
233.3062

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.088826845099911

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
66.72820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphenidate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06701

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dexmethylphenidate

> <SYNONYMS>
d-threo-methylphenidate; D-TMP

> <BRANDS>
Attenade; Focalin; FocalinXR

$$$$


definition_checksum: abef21fa38e1912ab14d35ab5d6567f8
format: sdf
definition:
  Mrv0541 02241212462D          

 30 31  0  0  1  0            999 V2000
    3.1895    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.3809    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
    2.7770   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 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
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06702

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1

> <INCHI_KEY>
InChIKey=DCCSDBARQIPTGU-HSZRJFAPSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.2894920536105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
411.277344055

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H37NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl 2-methylpropanoate

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.698894813000001

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
411.5769

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.983366375423817

> <JCHEM_PKA_STRONGEST_BASIC>
10.636868002290807

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
124.08480000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fesoterodine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06702

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fesoterodine

> <SYNONYMS>
FESO

> <BRANDS>
Toviaz

> <SALTS>
Fesoterodine Fumarate 

$$$$


name: 138068-37-8.mol
definition_checksum: a462e3ac31d64174a0c276dd337d4b99
format: sdf
definition:
138068-37-8.mol
  Mrv0541 05081314332D          

 32 31  0  0  0  0            999 V2000
    0.2224   -0.6376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1199   -1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -0.7535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1553   -1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    0.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -2.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953    1.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -0.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    1.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2985   -1.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0286    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338    2.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553    0.9019    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5728    0.2494    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 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
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  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  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  CHG  4  25  -1  27  -1  31  -1  32   3
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06703

> <SMILES>
[Gd+3].OC[C@@H](O)[C@@H](CO)N1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1

> <INCHI_IDENTIFIER>
InChI=1/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/s2

> <INCHI_KEY>
InChIKey=ZPDFIIGFYAHNSK-ZCTZICQLNA-K

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
44.148419388439905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
605.133204143

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H31GdN4O9

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-9.238705749817482

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MASS>
604.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.102789031283241

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5443879249532735

> <JCHEM_PKA_STRONGEST_BASIC>
9.947500164308053

> <JCHEM_POLAR_SURFACE_AREA>
194.04

> <JCHEM_REFRACTIVITY>
141.05879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06703

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gadobutrol

> <SYNONYMS>
gadolinium(III) 2,2',2''-(10-((2R,3S )-1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate

> <BRANDS>
Gadavist; Gadovist

$$$$


definition_checksum: 11359655c7418a4b564bbeabaa1fb71d
format: sdf
definition:
  Mrv0541 02241212482D          

 12 12  0  0  0  0            999 V2000
    1.4289    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    0.0000    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    1.2375    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
    0.7145    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06704

> <SMILES>
NC(N)=NCC1=CC(I)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)

> <INCHI_KEY>
InChIKey=PDWUPXJEEYOOTR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.92774033036308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
274.991940755

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10IN3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3-iodophenyl)methyl]guanidine

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.6402546463333332

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
275.0896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.270847308527944

> <JCHEM_POLAR_SURFACE_AREA>
64.39999999999999

> <JCHEM_REFRACTIVITY>
58.31569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-iodophenyl)methyl]guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06704

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iobenguane

> <SYNONYMS>
Metaiodobenzylguanidine; mIBG

> <BRANDS>
AdreView 

$$$$


definition_checksum: 91665d616c15a3230930844b98a95159
format: sdf
definition:
  Mrv0541 02241214212D          

 56 53  0  0  0  0            999 V2000
   -3.0397   -1.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -1.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -1.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -1.7175    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -2.5739    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0793   -1.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482   -0.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   -0.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   -0.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5804    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0221    1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    1.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718    1.2168    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6440   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -1.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9742   -1.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030   -2.5162    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0502    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    1.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    2.2398    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6689    0.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    2.2626    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1577    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    2.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    0.8935    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6722   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135   -1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1803   -1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931   -0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390   -0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898    0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    1.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4528    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2239    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0018   -4.2239    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1214   -4.2239    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
M  CHG  8  10  -1  22  -1  26  -1  30  -1  35  -1  39  -1  53   1  54   1
M  CHG  2  55   1  56   3
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06705

> <SMILES>
O.[Na+].[Na+].[Na+].[Gd+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC(COP([O-])(=O)OC1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)N(CC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H44N3O14P.Gd.3Na.H2O/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25;;;;;/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48);;;;;1H2/q;+3;3*+1;/p-6

> <INCHI_KEY>
InChIKey=PIZALBORPSCYJU-UHFFFAOYSA-H

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
69.89681896892466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
976.113113695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H40GdN3Na3O15P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) ion trisodium 2-{[1-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)-3-[(4,4-diphenylcyclohexyl phosphonato)oxy]propan-2-yl](carboxylatomethyl)amino}acetate hydrate

> <JCHEM_LOGP>
-1.177820680993671

> <JCHEM_MASS>
975.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.7212967518134814

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7821475840886407

> <JCHEM_PKA_STRONGEST_BASIC>
9.672541657658215

> <JCHEM_POLAR_SURFACE_AREA>
268.96

> <JCHEM_REFRACTIVITY>
241.55309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium(3+) trisodium 2-{[1-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)-3-[(4,4-diphenylcyclohexyl phosphonato)oxy]propan-2-yl](carboxylatomethyl)amino}acetate hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06705

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gadofosveset trisodium

> <SYNONYMS>
Ablavar; Gadofosveset; MS-325 ; Vasovist

> <BRANDS>
Ablavar; Vasovist

$$$$


definition_checksum: ae188b97271535c910f891d734f71bdd
format: sdf
definition:
  Mrv0541 02241212482D          

 10  9  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06706

> <SMILES>
CNC(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3

> <INCHI_KEY>
InChIKey=XVQUOJBERHHONY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.81319459717494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
141.151749613

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H19N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl(6-methylhept-5-en-2-yl)amine

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.3181725126666666

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
141.2539

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.665220282817

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
47.58639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isometheptene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06706

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isometheptene

$$$$


definition_checksum: d7b8e0b60f004b3775139df131416b56
format: sdf
definition:
  Mrv0541 02241212482D          

 13 13  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    0.0000    0.0000    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    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  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
   -0.7145    1.2375    0.0000 O   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
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  6  0  0  0
  2 13  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06707

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1

> <INCHI_KEY>
InChIKey=GEFQWZLICWMTKF-CDUCUWFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.81379935913054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
183.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13NO3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.3926740433633575

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MASS>
183.2044

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.64418923416807

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.634195892778244

> <JCHEM_PKA_STRONGEST_BASIC>
8.955819334444788

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
48.8745

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levonordefrin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06707

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Levonordefrin

> <SYNONYMS>
alpha-methylnorepinephrine ; α-methylnorepinephrine

> <BRANDS>
Neo-Cobefrin; Nordefrin

$$$$


definition_checksum: 242d146dc14f6d13e94ea766d4566afe
format: sdf
definition:
  Mrv0541 02241212482D          

 35 38  0  0  0  0            999 V2000
    4.9441   -4.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -3.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -1.9805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -3.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020   -3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020   -4.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0715    0.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8920    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2275    0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7426   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9221   -0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0480   -0.0192    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8415    2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2895    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305    3.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924    4.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5444    3.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334    4.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    1.7320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8020   -1.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 12 33  1  0  0  0  0
 32 34  1  0  0  0  0
 11 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06708

> <SMILES>
CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-

> <INCHI_KEY>
InChIKey=DYLGFOYVTXJFJP-MYYYXRDXSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
60.69151807154687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
527.154947772

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H32Cl3NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl]ethan-1-ol

> <ALOGPS_LOGP>
8.34

> <JCHEM_LOGP>
9.191258858333333

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MASS>
528.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.10168381554502

> <JCHEM_PKA_STRONGEST_BASIC>
9.782283537249677

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
160.8105

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lumefantrine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06708

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lumefantrine

> <SYNONYMS>
Benflumetol

$$$$


definition_checksum: 335437e41cea53329cf7cbd0472ce323
format: sdf
definition:
  Mrv0541 02241212482D          

 11 10  0  0  0  0            999 V2000
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06709

> <SMILES>
CC(C[N+](C)(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1

> <INCHI_KEY>
InChIKey=NZWOPGCLSHLLPA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.425406587614063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
160.133753825

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C8H18NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(acetyloxy)propyl]trimethylazanium

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-3.8045687278050786

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
160.234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.01646588835884

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.764300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methacholine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06709

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methacholine

> <BRANDS>
Provocholine

$$$$


name: [NO NAME]
definition_checksum: 5ddcecf59afb92b76fa9612cf59c674d
format: sdf
definition:
[NO NAME]
  Mrv0541 04211212552D          
Created with ChemWriter - http://chemwriter.com
 25 28  0  0  1  0            999 V2000
   11.5249  -14.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258  -15.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258  -12.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0098  -13.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113  -13.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824  -14.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824  -15.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258  -14.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0258  -13.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113  -14.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3113  -14.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7402  -13.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7402  -12.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7402  -14.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7402  -14.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5968  -14.5136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5968  -13.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679  -14.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679  -15.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535  -15.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5968  -15.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113  -15.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5249  -13.0212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2393  -13.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5249  -12.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 14  1  1  0  0  0  0
  8 10  1  0  0  0  0
  8  2  1  0  0  0  0
 12 23  1  0  0  0  0
 12  3  1  0  0  0  0
  4  1  1  0  0  0  0
 10 16  1  0  0  0  0
 10  5  1  0  0  0  0
  2 22  1  0  0  0  0
 16 21  1  0  0  0  0
 16  6  1  0  0  0  0
 21  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
 23  4  1  0  0  0  0
  3  5  1  0  0  0  0
 22 21  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  1  0  0  0
 10 11  1  6  0  0  0
 12 13  1  1  0  0  0
 14 15  1  6  0  0  0
 16 17  1  1  0  0  0
 23 25  1  1  0  0  0
 19 20  2  0  0  0  0
 23 24  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06710

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1

> <INCHI_KEY>
InChIKey=GCKMFJBGXUYNAG-HLXURNFRSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.64987111549078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
302.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.6459999660000006

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
302.451

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.08673818044445

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280694266992777

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.068

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dianabol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06710

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methyltestosterone

> <SYNONYMS>
17-methyltestosterone; 17α-methyl-Δ4-androsten-17β-ol-3-one; 17α-methyltestosterone

> <BRANDS>
Android; Methitest; Testred; Virilon

$$$$


name: Structure #1
definition_checksum: 04b2369cec43052f6d5a1670d0a14534
format: sdf
definition:
Structure #1
  Mrv0541 02241212482D          

 16 18  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    3.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06711

> <SMILES>
C(C1=NCCN1)C1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)

> <INCHI_KEY>
InChIKey=CNIIGCLFLJGOGP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.773655206812087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
210.115698458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.1931169496666665

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
210.2744

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.190926808201356

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
65.51950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphazoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06711

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Naphazoline

> <BRANDS>
AK-Con; Albalon

> <SALTS>
Naphazoline hydrochloride

$$$$


definition_checksum: d678bac5c09e32c4ce4c68abbd48bbea
format: sdf
definition:
  Mrv0541 02241212482D          

 28 29  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  3  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  2  20   1  22  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06712

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3

> <INCHI_KEY>
InChIKey=FAIIFDPAEUKBEP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.54152953866276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
385.127385355

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19N3O6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.239046583333333

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
385.3707

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.57259310117945

> <JCHEM_POLAR_SURFACE_AREA>
134.23999999999998

> <JCHEM_REFRACTIVITY>
101.79760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl 5-methyl 6-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06712

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nilvadipine

> <BRANDS>
Nivadil

$$$$


definition_checksum: 2e0726fcb07ceefe187075f638778093
format: sdf
definition:
  Mrv0541 02241212482D          

 24 27  0  0  0  0            999 V2000
    3.8598    2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -0.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  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
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06713

> <SMILES>
CCC12CCC3C(CCC4=CC(CCC34)=NO)C1CCC2(O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15-

> <INCHI_KEY>
InChIKey=ISHXLNHNDMZNMC-JCMHNJIXSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.53210007724397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
327.219829177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-ethyl-14-ethynyl-5-(hydroxyimino)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-ol

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.671276388333333

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
327.4605

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.909290746374918

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.466128004560874

> <JCHEM_PKA_STRONGEST_BASIC>
3.1152818968924207

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
95.84719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-ethyl-14-ethynyl-5-(hydroxyimino)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06713

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Norelgestromin

$$$$


definition_checksum: 39ec7904464c51bbd0ebc74ea446c2ed
format: sdf
definition:
  Mrv0541 02241212492D          

 11 11  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06714

> <SMILES>
CNC(C)CC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3

> <INCHI_KEY>
InChIKey=JCRIVQIOJSSCQD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.265970560331418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
155.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H21N

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.7045947563333326

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
155.2804

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.614016211465927

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
49.535199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylhexedrine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06714

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Propylhexedrine

> <BRANDS>
Benzedrex; Obesin

$$$$


definition_checksum: 0a811facc6e31ee7eef23d956dd73d1f
format: sdf
definition:
  Mrv0541 06161306532D          

 19 19  0  0  0  0            999 V2000
    5.2224    1.6005    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06716

> <SMILES>
CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)

> <INCHI_KEY>
InChIKey=QVNNONOFASOXQV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.996919214934877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
288.112660294

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2,6-bis(propan-2-yl)phenoxymethoxy]phosphonic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.602025750666667

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
288.2766

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.495518029066194

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4372194016772424

> <JCHEM_PKA_STRONGEST_BASIC>
-4.973727492789276

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
72.87750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fospropofol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06716

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Fospropofol

> <BRANDS>
Aquavan; Lusedra

> <SALTS>
Fospropofol disodium 

$$$$


name: 219090
definition_checksum: 0bdba685779cda77b7f00b14119fd964
format: sdf
definition:
219090
  Mrv0541 02241212492D          

 41 44  0  0  1  0            999 V2000
    8.5947   -3.9756    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.7682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.7828    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.9578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    3.9578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4922   -2.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9303   -4.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484   -3.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411   -4.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4521   -3.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1197   -1.8943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2592   -3.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370    0.2452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3659   -0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -2.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 18  1  0  0  0  0
  2 35  1  0  0  0  0
  3 40  1  0  0  0  0
  4 40  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 41  1  0  0  0  0
  8 41  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
 20 10  1  1  0  0  0
 25 10  1  1  0  0  0
 11 36  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 26  2  0  0  0  0
 17 36  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  1  0  0  0
 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 35  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06717

> <SMILES>
C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N(N2)P(O)(O)=O)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1

> <INCHI_KEY>
InChIKey=BARDROPHSZEBKC-OITMNORJSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
49.92109284745744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
614.116518403

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H22F7N4O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.4006789286538854

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
614.4066

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.148697136990222

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0232240490887041

> <JCHEM_PKA_STRONGEST_BASIC>
5.689656532048464

> <JCHEM_POLAR_SURFACE_AREA>
123.92999999999999

> <JCHEM_REFRACTIVITY>
138.63040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2H-1,2,4-triazol-1-ylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06717

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fosaprepitant

> <BRANDS>
 Emend

> <SALTS>
Fosaprepitant dimeglumine

$$$$


name: Structure #1
definition_checksum: ae2f686e0a37ff54cf75e7940ff9228f
format: sdf
definition:
Structure #1
  Mrv0541 02241212492D          

 24 28  0  0  0  0            999 V2000
   -0.0891    2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    2.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    3.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    2.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    1.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    2.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    2.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354    1.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    1.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    2.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06718

> <SMILES>
CC1(O)CCC2C3CCC4CC5=NNC=C5CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)

> <INCHI_KEY>
InChIKey=LKAJKIOFIWVMDJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.285231451752544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
328.251463656

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H32N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
3.8072400120000003

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MASS>
328.4916

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.23405245801253

> <JCHEM_PKA_STRONGEST_BASIC>
2.857389471175493

> <JCHEM_POLAR_SURFACE_AREA>
48.91

> <JCHEM_REFRACTIVITY>
96.79769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06718

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Stanozolol

> <BRANDS>
Stromba; Winstrol; Winstrol Depot

$$$$


name: 5282204
definition_checksum: be7f92cc5c73e8f548ad8a6f7b33d0b0
format: sdf
definition:
5282204
  Mrv0541 02241213002D          

 23 25  0  0  1  0            999 V2000
    8.7386    0.2615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -0.4024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  6 14  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 15 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06725

> <SMILES>
CN1\C(=C(\O)NC2=CC=CC=N2)C(=O)C2=C(C=C(Cl)S2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,19H,1H3,(H,15,16)/b13-10+

> <INCHI_KEY>
InChIKey=OXROWJKCGCOJDO-JLHYYAGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.76780324833126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
370.98012491

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10ClN3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-6-chloro-3-{hydroxy[(pyridin-2-yl)amino]methylidene}-2-methyl-2H,3H,4H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1,4-trione

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.9918676336666667

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
371.819

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.625741266925512

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.880115431491201

> <JCHEM_PKA_STRONGEST_BASIC>
4.778119213822019

> <JCHEM_POLAR_SURFACE_AREA>
99.6

> <JCHEM_REFRACTIVITY>
97.02380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-6-chloro-3-[hydroxy(pyridin-2-ylamino)methylidene]-2-methyl-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1,4-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06725

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lornoxicam

> <SYNONYMS>
Lornoxicamum

> <BRANDS>
Lorcam; Xafon

$$$$


name: 5335
definition_checksum: 8a44197848f09db9bed50e08d2add285
format: sdf
definition:
5335
  Mrv0541 02241213002D          

 22 24  0  0  0  0            999 V2000
    2.8602   -0.2067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    1.8514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679    2.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -3.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    3.5075    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  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  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
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06729

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=NN1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2

> <INCHI_KEY>
InChIKey=QWCJHSGMANYXCW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.817811275190735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
314.083746402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.8070946609999998

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
314.362

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8978764095309355

> <JCHEM_PKA_STRONGEST_BASIC>
2.430432336781006

> <JCHEM_POLAR_SURFACE_AREA>
90.01

> <JCHEM_REFRACTIVITY>
85.20560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfaphenazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06729

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfaphenazole

> <SYNONYMS>
Sulfafenazol; Sulfafenazolo; Sulfaphenazol; Sulfaphenazolum; Sulphaphenazole

> <BRANDS>
Sulfabid

$$$$


name: 3033968
definition_checksum: 5b1db6d6e6e35efe1fefc68299c5206c
format: sdf
definition:
3033968
  Mrv0541 02241213002D          

 23 26  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  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
    6.0993   -0.3064    0.0000 C   0  0  2  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
    5.3849    0.9311    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
    6.8799    0.7700    0.0000 C   0  0  2  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
    6.8799   -0.5579    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
    4.6572   -2.0136    0.0000 C   0  0  0  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
    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
    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
    7.5482    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -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
 10  1  1  1  0  0  0
  2 22  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  6  0  0  0
  5 13  1  1  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  6  0  0  0
 10 16  1  0  0  0  0
 10 21  1  6  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 17 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06730

> <SMILES>
CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C=C[C@@]2(O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O2/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/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=SIGSPDASOTUPFS-XUDSTZEESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.94425679524038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
310.193280076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26O2

> <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}]heptadeca-6,12-dien-5-one

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.455782405666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
310.4299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.2315941126664

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.083543560554844

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8868319681468226

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.98809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gestodene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06730

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gestodene

> <SYNONYMS>
Gestodeno; Gestodenum

$$$$


definition_checksum: f7371ccb23e5dd04f397f8a1d445a747
format: sdf
definition:
 
  Mrv0541 08201312202D          
 
 18 19  0  0  0  0            999 V2000
   14.6025  -11.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -11.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038  -11.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -10.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038  -10.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1588  -10.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050  -11.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038  -12.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013   -9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038   -9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1588  -12.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4575  -11.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6025   -9.3225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4575  -12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6025   -8.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7563  -11.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7475  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06738

> <SMILES>
CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3

> <INCHI_KEY>
InChIKey=ALFGKMXHOUSVAD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.82934981884035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
247.157228921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.489044439371893

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
247.3327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.153513074625963

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.440829545784002

> <JCHEM_PKA_STRONGEST_BASIC>
8.08782210550823

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
73.12490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketobemidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06738

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ketobemidone

> <SYNONYMS>
Cetobemidona; Cetobemidone; Cetobemidonum

> <BRANDS>
Cliradon; Ketogan; Ketorax

> <SALTS>
Ketobemidone hydrochloride

$$$$


name: 1712095
definition_checksum: f79b828bb5d62f1aa89328ace3fa336c
format: sdf
definition:
1712095
  Mrv0541 02241213012D          

 29 31  0  0  0  0            999 V2000
    3.0788    2.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3502   -2.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885   -1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    1.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    2.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    2.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502   -1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3788   -0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597   -1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790   -1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0885   -0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6311   -2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077   -1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215   -3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2174   -1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06751

> <SMILES>
CCOC1=C(OCC)C=C(\C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13-

> <INCHI_KEY>
InChIKey=OMFNSKIUKYOYRG-MOSHPQCFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.99170843149324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
397.225308485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H31NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.191374697333334

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
397.5072

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.395357398686506

> <JCHEM_POLAR_SURFACE_AREA>
48.95

> <JCHEM_REFRACTIVITY>
117.99400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
drotaverine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06751

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Drotaverine

> <SYNONYMS>
Drotaverin

> <BRANDS>
Drotin; No-Spa; Taverin

> <SALTS>
Drotaverine hydrochloride

$$$$


definition_checksum: fc31539a802271df459165b88d2b363e
format: sdf
definition:
  Mrv0541 02241214192D          

 23 26  0  0  0  0            999 V2000
    3.5539   -3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -2.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739    1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691    1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    1.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    2.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 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
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06766

> <SMILES>
CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3

> <INCHI_KEY>
InChIKey=MWTBKTRZPHJQLH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.68058927944821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
307.168462309

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-methylpiperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,5,10,12-pentaene-6-carbaldehyde

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.1713893323333333

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MASS>
307.3895

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.162953769226122

> <JCHEM_POLAR_SURFACE_AREA>
38.13

> <JCHEM_REFRACTIVITY>
102.87719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alcaftadine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06766

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Alcaftadine

> <SYNONYMS>
Vilasta

> <BRANDS>
Lastacaft

$$$$


name: [NO NAME]
definition_checksum: 327997bdf547d9542e662a7afb5c8318
format: sdf
definition:
[NO NAME]
  Mrv0541 04181215012D          
Created with ChemWriter - http://chemwriter.com
  7  5  0  0  0  0            999 V2000
    1.8719    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    0.0180    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8719    2.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    1.3365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4429    1.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
M  CHG  2   4   1   6  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06768

> <SMILES>
[NH4+].CC(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3.H3N/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);1H3

> <INCHI_KEY>
InChIKey=RZOBLYBZQXQGFY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.647103093177042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
107.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ammonium 2-hydroxypropanoate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.47182951800000017

> <ALOGPS_LOGS>
0.91

> <JCHEM_MASS>
107.1085

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.593508084825753

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784942414122652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6696493832413326

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
29.6769

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ammonium lactate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06768

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ammonium lactate

> <SYNONYMS>
Ammonium (+-)-lactate; Lactic acid ammonium salt

> <BRANDS>
Amlactin; Lac-Hydrin; Laclotion

$$$$


definition_checksum: 49f242e9f93b9ab3d9bbf6e805781746
format: sdf
definition:
  Mrv0541 04071316462D          

  8  8  0  0  0  0            999 V2000
   -0.4420    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    3.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06770

> <SMILES>
OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

> <INCHI_KEY>
InChIKey=WVDDGKGOMKODPV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.89133394470429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
108.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylmethanol

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.2058960486666668

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MASS>
108.1378

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.019332111730257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7903441343291844

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.8739

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl alcohol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06770

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Benzyl alcohol

> <SYNONYMS>
(Hydroxymethyl)benzene; Alcoolbenzylique; Bentalol; Benzalalcohol; Benzalcohol; Benzenemethanol; Benzoyl alcohol; Phenylmethanol

> <BRANDS>
Ulesfia

$$$$


definition_checksum: c830d4a3c3e16936df939e80039ebf50
format: sdf
definition:
  Mrv0541 04141317312D          

 27 30  0  0  1  0            999 V2000
   -1.4289    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    1.4289    0.8250    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -2.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -2.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003   -2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -1.4284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4601   -0.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
  6 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
 17 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06771

> <SMILES>
N[C@@H]1CCCCN(C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=QFFGVLORLPOAEC-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.00189126321064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
393.125547465

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21ClFN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.5411575760794812

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
393.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.643851813836463

> <JCHEM_PKA_STRONGEST_BASIC>
9.667970100404661

> <JCHEM_POLAR_SURFACE_AREA>
86.87

> <JCHEM_REFRACTIVITY>
101.75079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06771

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Besifloxacin

> <SYNONYMS>
SS734

> <BRANDS>
Besivance 

> <SALTS>
Besifloxacin hydrochloride 

$$$$


definition_checksum: 5c14592599fe78e4c16df631b80d8542
format: sdf
definition:
  Mrv0541 02241214192D          

 67 72  0  0  0  0            999 V2000
    1.0100    0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.1523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1849   -0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.8668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4224   -0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    1.2767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6600    0.5621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2475    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    0.9747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6600   -0.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3744   -0.6754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0889   -0.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1850   -1.3209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.5491   -0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1253   -0.5311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4483   -0.0596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7015   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    0.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -1.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197    0.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -1.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -2.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -3.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -4.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383   -1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    0.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -0.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -2.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    1.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    0.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    1.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    0.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
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  2 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
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 56 57  1  0  0  0  0
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 56 59  1  0  0  0  0
 54 60  2  0  0  0  0
 48 61  1  6  0  0  0
  3 62  1  1  0  0  0
 16 63  1  1  0  0  0
  7 64  1  6  0  0  0
 12 65  1  6  0  0  0
 11 66  1  6  0  0  0
 14 67  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06772

> <SMILES>
[H][C@@](O)([C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1)C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(OC)[C@@]3(C)C(=O)[C@]([H])(OC)C(=C1C)C2(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1

> <INCHI_KEY>
InChIKey=BMQGVNUXMIRLCK-OAGWZNDDSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
86.3907146743966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
835.377905537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C45H57NO14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
4.203043962333334

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MASS>
835.9324

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.181431947244487

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.967098776181363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.554837636886564

> <JCHEM_POLAR_SURFACE_AREA>
202.45

> <JCHEM_REFRACTIVITY>
213.40410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06772

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cabazitaxel

> <SYNONYMS>
Taxoid XRP6258; TXD258; XRP6258

> <BRANDS>
Jevtana

$$$$


definition_checksum: 29de43277e05ed8b2051a7293a78ff78
format: sdf
definition:
  Mrv0541 02241214192D          

 13 12  0  0  0  0            999 V2000
   -0.7183    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    1.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    1.0371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7106    1.4497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    1.4497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -1.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    2.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -1.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  5  4  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  4  3  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 12  2  0  0  0  0
 10 13  1  0  0  0  0
  5  6  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06775

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=LCQLHJZYVOQKHU-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.7761319656097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
190.05897144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(carbamoylamino)pentanedioic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.446560950333333

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MASS>
190.154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.213080631300473

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3578658219590007

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2675959890994126

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
39.40820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carglumic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06775

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carglumic Acid

> <SYNONYMS>
(S)-2-ureidopentanedioic acid; N-Carbamoyl-L-Glutamic Acid; N-Carbamyl-L-glutamate; N-Carbamylglutamate

> <BRANDS>
Carbaglu

$$$$


definition_checksum: bc2336ea74fd36415255d60e7ff2d385
format: sdf
definition:
  Mrv0541 02241214192D          

 33 36  0  0  1  0            999 V2000
    4.0174    2.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    2.0844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3764    2.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313    3.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383    3.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6932    3.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145    1.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7994    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    0.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5299    1.0448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8154    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.2198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8154   -0.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8154   -1.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1009   -1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -1.0177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3864   -0.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6720    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -0.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -1.0177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6720   -1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -1.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -1.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -1.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154    0.6323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -0.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -0.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    1.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 15 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
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 20 26  1  1  0  0  0
 17 27  1  6  0  0  0
 12 28  1  1  0  0  0
 19 29  1  1  0  0  0
 15 30  1  6  0  0  0
 16 31  1  1  0  0  0
 11 32  1  6  0  0  0
  8 33  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06777

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

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

> <INCHI_KEY>
InChIKey=RUDATBOHQWOJDD-BSWAIDMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.38784313710554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
392.292659768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H40O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.7133055236666674

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
392.572

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296339908541825

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595945733487658

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356636301705279

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.27379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chenodeoxycholic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06777

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chenodeoxycholic acid

> <BRANDS>
Chenix; Chenodal; Chenodiol

$$$$


definition_checksum: 48d65b9a6902fe44f9c002e4348ec0c6
format: sdf
definition:
  Mrv0541 02241214192D          

 38 41  0  0  1  0            999 V2000
    5.9746    4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    1.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    1.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4672    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.6248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.3559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    1.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512   -0.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -0.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -0.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -0.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  1  0  0  0
 17 26  1  6  0  0  0
 14 27  1  6  0  0  0
 13 28  1  1  0  0  0
 11 29  1  1  0  0  0
  7 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 15 37  1  1  0  0  0
 10 38  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06781

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
InChIKey=WYQPLTPSGFELIB-JTQPXKBDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.4621687514487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
508.227259852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H34F2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1,8-difluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl butanoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.004232892999999

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
508.5515

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.456065872532605

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.553357631146369

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935188263547813

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000003

> <JCHEM_REFRACTIVITY>
125.37559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1,8-difluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl butanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06781

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Difluprednate

> <SYNONYMS>
DFBA; Difluoroprednisolone butyrate acetate

> <BRANDS>
Durezol

$$$$


definition_checksum: ac3ebf167df613dc60c8a0d63b437e28
format: sdf
definition:
  Mrv0541 02241214192D          

  6  5  0  0  0  0            999 V2000
    0.3168   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -0.6592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -1.4842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06782

> <SMILES>
OCC(S)CS

> <INCHI_IDENTIFIER>
InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2

> <INCHI_KEY>
InChIKey=WQABCVAJNWAXTE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.88235105096027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
124.001656258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8OS2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-disulfanylpropan-1-ol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.2117348820000001

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MASS>
124.225

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.406150928608998

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.578213305111195

> <JCHEM_PKA_STRONGEST_BASIC>
-2.755439743023877

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.9087

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimercaprol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06782

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dimercaprol

> <BRANDS>
Bal In Oil Injection; Dimaval; Dimercaprol; TechneScan DMSA

$$$$


definition_checksum: b77b71027f14eb563ecce1264c728611
format: sdf
definition:
  Mrv0541 05221410062D          

 12 12  0  0  0  0            999 V2000
   -0.0223    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -0.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    1.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -0.2574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06795

> <SMILES>
NCC1=CC=C(C=C1)[O](N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O3/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8-9H2

> <INCHI_KEY>
InChIKey=UXDQBRIFMWYATD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.419061514223575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
170.069142196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(aminodioxooxo)phenyl]methanamine

> <ALOGPS_LOGP>
-0.24

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
170.1659

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_POLAR_SURFACE_AREA>
94.55999999999999

> <JCHEM_REFRACTIVITY>
54.0484

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(aminodioxooxo)phenyl]methanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06795

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mafenide

> <SYNONYMS>
4-(aminomethyl)benzenesulfonamide; 4-Homosufanilamide; Bensulfamide; Maphenidum

> <BRANDS>
Sulfamylon

> <SALTS>
Mafenide Acetate

$$$$


definition_checksum: 112fbc5aaf411f21bdca36c0fb05841d
format: sdf
definition:
  Mrv0541 03171311592D          

 28 33  0  0  0  0            999 V2000
   13.8437   -4.9535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2408   -4.2470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0161   -4.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2576   -2.8216    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.2408   -5.6558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6148   -5.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8437   -3.5364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4801   -6.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5855   -4.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0161   -3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4299   -4.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0559   -4.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0559   -5.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8646   -2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4299   -3.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7871   -5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0035   -2.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3138   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2719   -2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7578   -4.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4572   -4.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6547   -3.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4615   -6.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3607   -4.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9347   -2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3858   -6.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3426   -2.6673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5782   -6.6005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4 15  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  9  3  2  0  0  0  0
 10  9  1  0  0  0  0
  1 11  1  1  0  0  0
 12  2  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 21 13  1  0  0  0  0
  2 22  1  1  0  0  0
 23 13  2  0  0  0  0
 24 20  2  0  0  0  0
 25  4  1  0  0  0  0
 26 16  1  0  0  0  0
  6  8  1  0  0  0  0
  7  4  1  0  0  0  0
 21 12  1  0  0  0  0
  7 10  1  0  0  0  0
 24 16  1  0  0  0  0
 18 19  1  0  0  0  0
  7 27  1  6  0  0  0
  5 28  1  1  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06800

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CC[N+](C)(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1

> <INCHI_KEY>
InChIKey=JVLBPIPGETUEET-GAAHOAFPSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.11769856367514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
356.186183325

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C21H26NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18)-trien-4-ium

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
-2.492788006471746

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
356.4354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.41180283646332

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.404694332883431

> <JCHEM_PKA_STRONGEST_BASIC>
-3.938474570650043

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
107.41510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylnaltrexone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06800

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methylnaltrexone

> <SYNONYMS>
MNTX

> <BRANDS>
Relistor 

> <SALTS>
Methylnaltrexone Bromide 

$$$$


definition_checksum: de0b72f8334b393873ebf3b2b359eff1
format: sdf
definition:
  Mrv0541 02241214192D          

 19 20  0  0  0  0            999 V2000
    1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06802

> <SMILES>
NC(=O)CC1=CC=CC(C(=O)C2=CC=CC=C2)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)

> <INCHI_KEY>
InChIKey=QEFAQIPZVLVERP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.633807732217292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
254.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-amino-3-benzoylphenyl)acetamide

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.0844785749999994

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
254.2839

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.434407793812813

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.818239466611313

> <JCHEM_PKA_STRONGEST_BASIC>
1.8317096563071513

> <JCHEM_POLAR_SURFACE_AREA>
86.17999999999999

> <JCHEM_REFRACTIVITY>
74.4637

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nepafenac

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06802

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nepafenac

> <BRANDS>
ILEVRO; Nevanac

$$$$


definition_checksum: f353ecdd012e9f3a53976b0d8be13d03
format: sdf
definition:
  Mrv0541 02241214202D          

 21 22  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  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 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06803

> <SMILES>
OC1=C(C=C(Cl)C=C1)C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)

> <INCHI_KEY>
InChIKey=RJMUSRYZPJIFPJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.472141785819964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
325.986112168

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H8Cl2N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.9096388419999997

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
327.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.64694026799149

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8869995484430495

> <JCHEM_PKA_STRONGEST_BASIC>
-4.411725750858949

> <JCHEM_POLAR_SURFACE_AREA>
95.15

> <JCHEM_REFRACTIVITY>
80.50670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niclosamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06803

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Niclosamide

> <BRANDS>
Niclocide

$$$$


definition_checksum: 7cca1aef6e73f5b8286775bb4cbc88fc
format: sdf
definition:
  Mrv0541 02241214202D          

 43 43  0  0  0  0            999 V2000
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06804

> <SMILES>
CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3

> <INCHI_KEY>
InChIKey=FBWNMEQMRUMQSO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
77.06672800698095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
616.41864814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H60O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-nonylphenyl)-1,4,7,10,13,16,19,22,25-nonaoxaheptacosan-27-ol

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.819639180999998

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MASS>
616.8235

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
103.30000000000003

> <JCHEM_REFRACTIVITY>
169.01069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonoxynol 9

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06804

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Nonoxynol-9

> <BRANDS>
Advantage 24; Gynoll; Today; VCF

$$$$


definition_checksum: 5d6475c11705679b26aefa6d8a7f0863
format: sdf
definition:
  Mrv0541 02241214202D          

 36 38  0  0  0  0            999 V2000
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    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
   -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 N   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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06809

> <SMILES>
C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2

> <INCHI_KEY>
InChIKey=YIQPUIGJQJDJOS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
60.50831294829685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
502.447143768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H54N8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)phenyl]methyl}-1,4,8,11-tetraazacyclotetradecane

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.4335920706666668

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
502.782

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
10.540431521398027

> <JCHEM_POLAR_SURFACE_AREA>
78.66

> <JCHEM_REFRACTIVITY>
155.01339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
plerixafor

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06809

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Plerixafor

> <SYNONYMS>
AMD3100; LM3100

> <BRANDS>
Mozobil

$$$$


definition_checksum: b64d86cd91b0bb41b27262a830a7636d
format: sdf
definition:
 
  Mrv0541 02241214202D          

 76 83  0  0  1  0            999 V2000
   21.9292  -17.6589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2033  -17.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5028  -17.7070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4880  -18.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2560  -18.9193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9151  -18.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2854  -15.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5669  -14.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8664  -15.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8515  -16.0109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6119  -16.3948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2712  -15.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6391  -17.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6451  -12.6159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9162  -12.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2106  -12.6426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1867  -13.4674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9569  -13.8681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6625  -13.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1612  -11.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4517  -11.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7372  -11.8634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7372  -12.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4467  -13.0980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1612  -12.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1711   -9.3798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1711  -10.2048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8855  -10.6173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6000  -10.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6000   -9.3798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8855   -8.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0289  -10.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0289   -9.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3145   -8.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7435  -10.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4579  -10.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4579   -9.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7435   -8.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1724  -10.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8869  -10.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8869   -9.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1724   -8.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6013  -10.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3158  -10.2048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3158   -9.3798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6013   -8.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4566   -8.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8855  -11.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4566  -10.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7447  -10.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7447   -9.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0303   -8.9673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1738  -10.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1738   -9.3798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4592   -8.9673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3571  -12.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0303   -8.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6013  -11.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1724  -11.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7435  -11.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4592   -8.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8730   -8.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3305   -7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4908  -12.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9840  -14.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4466  -13.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0116  -11.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0191  -13.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4896  -13.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1562  -14.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7926  -17.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6726  -19.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8394  -19.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8214  -18.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1812  -16.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3058  -10.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  1  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
 14 19  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
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 30 34  1  1  0  0  0
 26 47  1  1  0  0  0
 28 48  1  1  0  0  0
 27 49  1  6  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 45 52  1  1  0  0  0
 54 55  1  0  0  0  0
 51 55  1  0  0  0  0
 44 56  1  6  0  0  0
 52 57  1  6  0  0  0
 43 58  2  0  0  0  0
 39 59  1  0  0  0  0
 35 60  1  0  0  0  0
 54 53  1  1  0  0  0
 55 61  1  1  0  0  0
 54 62  1  0  0  0  0
 57 63  1  0  0  0  0
 20 48  1  1  0  0  0
 14 56  1  1  0  0  0
 16 64  1  1  0  0  0
 18 65  1  1  0  0  0
 24 66  1  1  0  0  0
 22 67  1  1  0  0  0
 23 68  1  6  0  0  0
 17 69  1  6  0  0  0
  7 65  1  1  0  0  0
  1 13  1  1  0  0  0
  9 70  1  1  0  0  0
  3 71  1  1  0  0  0
  5 72  1  1  0  0  0
  5 73  1  6  0  0  0
  4 74  1  6  0  0  0
 10 75  1  1  0  0  0
 32 76  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06810

> <SMILES>
CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1

> <INCHI_KEY>
InChIKey=CFCUWKMKBJTWLW-BKHRDMLASA-N

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
114.41294542859433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
1084.47265336

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C52H76O24

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-6-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7-methyl-1,2,3,4-tetrahydroanthracen-1-one

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
2.072890882666668

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MASS>
1085.1454

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.779212630730843

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.491704000969955

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5756061501231677

> <JCHEM_POLAR_SURFACE_AREA>
358.20000000000005

> <JCHEM_REFRACTIVITY>
257.00910000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mithramycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06810

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Plicamycin

> <SYNONYMS>
Mithramycin

> <BRANDS>
Mithracin

$$$$


definition_checksum: 8b12bd699e52f8f5b7b0e8719b2f2b0c
format: sdf
definition:
  Mrv0541 04261312322D          

 16 15  0  0  0  0            999 V2000
   -5.5688    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483    0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  13  14  15
M  SBL   1  2  12  15
M  SMT   1 n~9
M  SAP   1  1  13
M  SAP   1  1  15
M  SCL   1 CXN
M  SDS EXP  1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06811

> <SMILES>
CCCCCCCCCCCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3

> <INCHI_KEY>
InChIKey=SFNALCNOMXIBKG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.242640621015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
230.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H30O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dodecyloxy)ethan-1-ol

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.314895757666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MASS>
230.3868

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121320154128156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7457345645843434

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
69.9864

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
laureth 4

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06811

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Polidocanol

> <SYNONYMS>
Dodecylpolyethyleneglycolether; Hydroxyl polyethoxy dodecane; Laureth 9; Lauromacrogol; Macrogol lauryl ether; Oxypolyethoxydodecane; PEG-9 lauryl alcohol ; POE-9 lauryl alcohol; Polydocanol

> <BRANDS>
Asclera; VARITHENA

$$$$


definition_checksum: 2b51c801c60917a6df9c01270a506b52
format: sdf
definition:
  Mrv0541 04231313042D          

 35 37  0  0  1  0            999 V2000
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
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 10 11  2  0  0  0  0
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  8 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 14 18  1  0  0  0  0
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 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06813

> <SMILES>
NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1

> <INCHI_KEY>
InChIKey=OGSBUKJUDHAQEA-WMCAAGNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.30628538865873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
477.176066881

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H23N7O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.32534719290277797

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
477.4726

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.136648242016525

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4413227093801333

> <JCHEM_PKA_STRONGEST_BASIC>
2.861558475887225

> <JCHEM_POLAR_SURFACE_AREA>
207.3

> <JCHEM_REFRACTIVITY>
126.8184

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pralatrexate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06813

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pralatrexate

> <SYNONYMS>
PDX

> <BRANDS>
Folotyn 

$$$$


definition_checksum: aef544483c0ced452fa0e95968edc25e
format: sdf
definition:
  Mrv0541 10091315242D          

 32 34  0  0  0  0            999 V2000
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   -2.8579   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06817

> <SMILES>
CN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)

> <INCHI_KEY>
InChIKey=CZFFBEXEKNGXKS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.465830125440235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
444.155746017

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21FN6O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide

> <JCHEM_LOGP>
-0.3882265613333336

> <JCHEM_MASS>
444.4163

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.154755568024907

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.617113948405954

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4968036990609659

> <JCHEM_POLAR_SURFACE_AREA>
150.02

> <JCHEM_REFRACTIVITY>
112.59169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
raltegravir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06817

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Raltegravir

> <SYNONYMS>
MK-0518; RAL

> <BRANDS>
Isentress

> <SALTS>
Raltegravir potassium

$$$$


definition_checksum: 25e96b29b9d61f354801ddd06d0f7398
format: sdf
definition:
  Mrv0541 11291315252D          

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    7.7636  -13.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 35 40  1  1  0  0  0
 36 41  1  0  0  0  0
 38 42  2  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  8 12  1  0  0  0  0
 35 38  1  0  0  0  0
  1 49  1  1  0  0  0
  2 50  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06827

> <SMILES>
[H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/s2

> <INCHI_KEY>
InChIKey=GXFAIFRPOKBQRV-WPJXMGAWNA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
66.94696643167276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_EXACT_MASS>
685.325584661

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H43N13O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3,6-diamino-N-[(3S,6Z,9S,12S,15S)-6-[(carbamoylamino)methylidene]-3-[(4R,6S)-6-hydroxy-2-imino-1,3-diazinan-4-yl]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]hexanamide

> <ALOGPS_LOGP>
-3.43

> <JCHEM_LOGP>
-11.049744552435687

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MASS>
685.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
10.870329716414796

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.495507530797434

> <JCHEM_PKA_STRONGEST_BASIC>
10.140995783787142

> <JCHEM_POLAR_SURFACE_AREA>
390.36

> <JCHEM_REFRACTIVITY>
171.4565

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
viomycine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06827

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Viomycin

> <SALTS>
Viomycin sulfate

$$$$


name: AZQ
definition_checksum: 6fa1ee1c62925db3b054819058692624
format: sdf
definition:
AZQ
  Mrv0541 02241213242D          

 23 25  0  0  0  0            999 V2000
   -0.2845   -0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -0.6085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9877    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    0.4109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    1.1637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -0.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    0.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    1.8392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -1.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  6  0  0  0
  2 23  1  1  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07402

> <SMILES>
[H][C@@]1(CC=C)C(=O)N2N(C1=O)C1=CC(C)=CC=C1N=C2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h5,7-9,11H,1,6H2,2-4H3/t11-/m0/s1

> <INCHI_KEY>
InChIKey=WOIIIUDZSOLAIW-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.941668519875726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
298.14297584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-7-(dimethylamino)-12-methyl-4-(prop-2-en-1-yl)-2,6,8-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),7,9,11-tetraene-3,5-dione

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
2.0770522305713186

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
298.3397

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5158047408109683

> <JCHEM_PKA_STRONGEST_BASIC>
7.576685069604842

> <JCHEM_POLAR_SURFACE_AREA>
56.22

> <JCHEM_REFRACTIVITY>
85.68989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-7-(dimethylamino)-12-methyl-4-(prop-2-en-1-yl)-2,6,8-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),7,9,11-tetraene-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07402

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Azapropazone

> <BRANDS>
Rheumox

$$$$


definition_checksum: 90af2e1c31b11e0d6978eead406b8f26
format: sdf
definition:
  Mrv0541 12161323002D          

 17 18  0  0  0  0            999 V2000
    3.8167   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    0.0583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    0.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -2.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   -2.4042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
  7 11  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08604

> <SMILES>
OC1=CC(Cl)=CC=C1OC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

> <INCHI_KEY>
InChIKey=XEFQLINVKFYRCS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.924013696911807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
287.951162589

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
4.982101706333333

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
289.542

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.680637141111775

> <JCHEM_PKA_STRONGEST_BASIC>
-6.674592364029308

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
68.6941

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triclosan

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08604

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Triclosan

> <SYNONYMS>
2,4,4'-Trichloro-2'-hydroxydiphenyl ether; 5-Chloro-2-(2,4-dichloro-phenoxy)-phenol

> <BRANDS>
DERMAPROT; Stri-Dex cleansing bar

$$$$


name: 19529
definition_checksum: 02a4b315431b0bed35db86d8a789a316
format: sdf
definition:
19529
  Mrv0541 02241214192D          

 21 22  0  0  0  0            999 V2000
    4.5079    3.7285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.7285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -2.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08792

> <SMILES>
CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3

> <INCHI_KEY>
InChIKey=BDYYDXJSHYEDGB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.283715991093146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
327.006513259

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11Cl2NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,2-dichloro-N-methylacetamido)phenyl furan-2-carboxylate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.0782326363333326

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
328.147

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.090932097864336

> <JCHEM_PKA_STRONGEST_BASIC>
-4.662713485474679

> <JCHEM_POLAR_SURFACE_AREA>
59.75

> <JCHEM_REFRACTIVITY>
78.2065

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diloxanide furoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08792

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diloxanide

$$$$


definition_checksum: 68459a6d5d68bac1c9d1fc622d03b288
format: sdf
definition:
  Mrv0541 04191212182D          

 27 29  0  0  0  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
    0.7145   -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
    4.3974   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1820   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1820    0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  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
    5.4369   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439   -1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849   -2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 17  1  0  0  0  0
  3  2  1  0  0  0  0
  6  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  6  2  0  0  0  0
  5  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
 10  9  1  0  0  0  0
 10 14  1  1  0  0  0
 13 11  1  0  0  0  0
 11 18  1  6  0  0  0
 13 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 15  1  0  0  0  0
 21 15  2  0  0  0  0
 20 16  2  0  0  0  0
 19 16  2  0  0  0  0
 17 20  1  1  0  0  0
 22 18  1  0  0  0  0
 23 18  2  0  0  0  0
  8 26  1  6  0  0  0
  9 27  2  0  0  0  0
M  CHG  2  16   1  19  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08795

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1

> <INCHI_KEY>
InChIKey=ODFHGIPNGIAMDK-NJBDSQKTSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.87020806966461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
375.100124747

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17N5O4S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.1858639233333335

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MASS>
375.402

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.625906404321596

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.324884822141842

> <JCHEM_PKA_STRONGEST_BASIC>
-6.389920719441347

> <JCHEM_POLAR_SURFACE_AREA>
116.13999999999999

> <JCHEM_REFRACTIVITY>
92.15849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azidocillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08795

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Azidocillin

> <BRANDS>
Alocillin; Alocin; Azlocillin

$$$$


name: 22425
definition_checksum: 0902fa36db73a8b30de487bac7201bed
format: sdf
definition:
22425
  Mrv0541 02241214202D          

 28 31  0  0  0  0            999 V2000
    3.8495   -3.9045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    2.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -2.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -2.2258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08796

> <SMILES>
O=C(OCCOCCN1CCCCC1)N1C2=CC=CC=C2SC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2

> <INCHI_KEY>
InChIKey=DTVJXCOMJLLMAK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.86337211393993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
399.161662371

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(piperidin-1-yl)ethoxy]ethyl 9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3,5,7,11,13-hexaene-2-carboxylate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.766595732999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
399.507

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.963372545950813

> <JCHEM_POLAR_SURFACE_AREA>
54.900000000000006

> <JCHEM_REFRACTIVITY>
111.42540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipazethate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08796

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipazethate

> <BRANDS>
Theratuss

$$$$


name: 5147
definition_checksum: b1a39815bfc105f63b27fbb6969fdd5d
format: sdf
definition:
5147
  Mrv0541 02241214202D          

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

> <DATABASE_ID>
DB08797

> <SMILES>
NC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)

> <INCHI_KEY>
InChIKey=SKZKKFZAGNVIMN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.224969535328583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
137.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxybenzamide

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.1703207886666664

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MASS>
137.136

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.448510774907184

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.211132878199551

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7578607061378482

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
37.1173

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salicylamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08797

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Salicylamide

$$$$


name: 12894
definition_checksum: 506541cbd7d26981fff1e2e07002050d
format: sdf
definition:
12894
  Mrv0541 02241214202D          

 18 19  0  0  0  0            999 V2000
    2.4751    0.2863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    2.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.1113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    1.1883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08798

> <SMILES>
CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)

> <INCHI_KEY>
InChIKey=CYFLXLSBHQBMFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.444221092556525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
267.067761987

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(dimethyl-1,3-oxazol-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.5890580276666666

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MASS>
267.304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.808689436049524

> <JCHEM_PKA_STRONGEST_BASIC>
1.9356010208077885

> <JCHEM_POLAR_SURFACE_AREA>
98.22

> <JCHEM_REFRACTIVITY>
67.51450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfamoxole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08798

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfamoxole

> <SYNONYMS>
4,5-Dimethyl-2-sulfanilamidooxazole; Oxasulfa; Sulfadimethyloxazole; Sulfamoxol; Sulfamoxolum; Sulphamoxole

> <BRANDS>
Sulfmidil; Sulfuno

$$$$


name: 2200
definition_checksum: 30d0d66e0fdbcd17087af31fc7ef082b
format: sdf
definition:
2200
  Mrv0541 02241214202D          

 20 22  0  0  1  0            999 V2000
    4.5080   -0.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550    1.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    1.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8410    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  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08799

> <SMILES>
C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)

> <INCHI_KEY>
InChIKey=REYFJDPCWQRWAA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.112006797685712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
265.157897623

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.8763921879999996

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
265.3529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.24373819787142

> <JCHEM_POLAR_SURFACE_AREA>
27.63

> <JCHEM_REFRACTIVITY>
82.88750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antazoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08799

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Antazoline

> <SALTS>
Antazoline sulfate

$$$$


name: 25295
definition_checksum: 8a26ff33e5aecad372c414f82b6bd4d3
format: sdf
definition:
25295
  Mrv0541 02241214202D          

 20 21  0  0  1  0            999 V2000
    2.3645   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    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
    2.3645    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    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
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    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
    1.6500   -1.8563    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
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    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  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08800

> <SMILES>
CN(C)CCN(CC1=CC=C(Cl)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3

> <INCHI_KEY>
InChIKey=ICKFFNBDFNZJSX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.25395283925049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.134575362

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20ClN3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridin-2-amine

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.8052370936666664

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MASS>
289.803

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763974494958228

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
86.07970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloropyramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08800

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chloropyramine

> <SYNONYMS>
Chlorpyramine; Halopyramine

> <BRANDS>
Avapena; Suprastin; Synopen

> <SALTS>
Chloropyramine hydrochloride

$$$$


definition_checksum: ba19fc501ad7a32a35add4c0e44f85a2
format: sdf
definition:
 
  Mrv0541 02241214202D          

 22 24  0  0  0  0            999 V2000
   11.6738  -11.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6738  -11.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750  -12.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1175  -11.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1175  -11.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -10.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1800  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925  -12.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4175  -12.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300  -12.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300  -11.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6025   -9.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1588   -9.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -9.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038   -8.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6025   -8.7037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
  2  3  1  0  0  0  0
  9 15  1  0  0  0  0
  3  6  2  0  0  0  0
 15 16  1  0  0  0  0
  5  6  1  0  0  0  0
 15 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  5  4  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
  8 10  1  0  0  0  0
  4  1  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08801

> <SMILES>
CC(C1=C(CCN(C)C)CC2=CC=CC=C12)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3

> <INCHI_KEY>
InChIKey=MVMQESMQSYOVGV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.904645388861354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
292.193948778

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(2-{3-[1-(pyridin-2-yl)ethyl]-1H-inden-2-yl}ethyl)amine

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.738704610333334

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
292.418

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.931058799151767

> <JCHEM_PKA_STRONGEST_BASIC>
9.704140922937079

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
93.5661

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethindene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08801

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dimetindene

> <SYNONYMS>
Dimethindene

> <BRANDS>
Fenistil; Foristal

> <SALTS>
Dimetindene maleate

$$$$


name: 3781
definition_checksum: 8f5085f227fcb635e606d93e1a39e381
format: sdf
definition:
3781
  Mrv0541 02241214202D          

 20 22  0  0  1  0            999 V2000
    3.6959   -1.9666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -0.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -0.3549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 11  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  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>
DB08802

> <SMILES>
CC(CN1C2=CC=CC=C2SC2=C1N=CC=C2)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3

> <INCHI_KEY>
InChIKey=OQJBSDFFQWMKBQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.90460941792215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.129968313

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(1-{9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3,5,7,11,13-hexaen-2-yl}propan-2-yl)amine

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.664355954666666

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
285.407

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.911522333566891

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
86.66150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isothipendyl

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08802

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isothipendyl

> <BRANDS>
Actapront; Alergis Jalea; Andantol; Apaisyl; Calmogel; Nilergex

> <SALTS>
Isothipendyl hydrochloride

$$$$


name: 34154
definition_checksum: a09a5203fd0b1b286210534dcbf4e602
format: sdf
definition:
34154
  Mrv0541 02241214202D          

 17 18  0  0  0  0            999 V2000
    3.7935   -0.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    1.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08803

> <SMILES>
CC(C)C1=C(OCC2=NCCN2)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)

> <INCHI_KEY>
InChIKey=QRORCRWSRPKEHR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.2930740730135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
232.157563272

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-methyl-2-(propan-2-yl)phenoxymethyl]-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.6446344863333335

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MASS>
232.3214

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.658453260346002

> <JCHEM_POLAR_SURFACE_AREA>
33.62

> <JCHEM_REFRACTIVITY>
69.5415

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-isopropyl-5-methylphenoxymethyl)-4,5-dihydro-1H-imidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08803

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tymazoline

> <BRANDS>
Thymazen

$$$$


