# compounds

definition_checksum: e89b1e71cbed7b04d6a314979daad095
format: sdf
definition:
  Mrv0541 04191212182D          

  8  7  0  0  0  0            999 V2000
   -1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  7  5  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01612

> <SMILES>
CCCCCON=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3

> <INCHI_KEY>
InChIKey=CSDTZUBPSYWZDX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.840100937582324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
117.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentyl nitrite

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.3125660403333335

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MASS>
117.1463

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8145129168936718

> <JCHEM_POLAR_SURFACE_AREA>
38.66

> <JCHEM_REFRACTIVITY>
31.678600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amyl nitrite

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01612

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amyl Nitrite

> <SYNONYMS>
n-Amyl nitrite; Nitramyl; Pentyl nitrite

$$$$


definition_checksum: 384773cc5f55d01c5c8b0f753f98e701
format: sdf
definition:
  Mrv0541 04191212182D          

 20 19  0  0  1  0            999 V2000
    8.9041  -16.8418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1939  -17.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9041  -16.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1939  -18.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4836  -16.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466  -17.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3568  -16.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734  -17.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308  -16.8418    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3394  -17.2581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0241  -16.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4836  -18.5205    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7734  -18.1008    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4836  -19.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466  -15.6150    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.3568  -16.0347    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6466  -14.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0671  -17.2615    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.8023  -16.8565    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0421  -18.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  4  1  6  0  0  0
  5  2  1  0  0  0  0
 15  3  1  0  0  0  0
 12  4  1  0  0  0  0
  8  5  1  0  0  0  0
  7  6  1  0  0  0  0
 18  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
M  CHG  8   9   1  10  -1  12   1  13  -1  15   1  16  -1  18   1  19  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01613

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+

> <INCHI_KEY>
InChIKey=SNFOERUNNSHUGP-ZXZARUISSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
20.27132447405115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
301.998221676

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N4O12

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-2,3,4-tris(nitrooxy)butyl nitrate

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.2304572553333328

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
302.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.488791824752245

> <JCHEM_POLAR_SURFACE_AREA>
220.2

> <JCHEM_REFRACTIVITY>
53.2546

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythrityl tetranitrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01613

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Erythrityl Tetranitrate

> <SYNONYMS>
1,2,3,4-Butanetetralyl tetranitrate; Eritrityl tetranitrate; Eritrityli tetranitras; Erythritol tetranitrate; Erythrol tetranitrate; Meso-erythritol tetranitrate; Tetranitrate d'eritrityle; Tetranitrato de eritritilo

> <BRANDS>
Cardilate

$$$$


definition_checksum: fd943277c1b48493c54ce4a7bbe29be9
format: sdf
definition:
  Mrv0541 02231215362D          

 23 25  0  0  0  0            999 V2000
    3.6958   -2.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    0.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794   -1.1526    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 22  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  1  0  0  0  0
 18 21  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01614

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3

> <INCHI_KEY>
InChIKey=NOSIYYJFMPDDSA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.168175407853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
326.145284026

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.488603084666667

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
326.456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.0559473765781

> <JCHEM_PKA_STRONGEST_BASIC>
8.496976774291435

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
99.35430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acepromazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01614

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acepromazine

$$$$


name: 1615
definition_checksum: e6e372eab84d7d81d4d53d4b72092ede
format: sdf
definition:
1615
  Mrv0541 02231215362D          

 23 25  0  0  1  0            999 V2000
    3.6958   -1.9664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    0.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794   -0.7565    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 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01615

> <SMILES>
CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3

> <INCHI_KEY>
InChIKey=XLOQNFNTQIRSOX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.791450890097934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
326.145284026

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-one

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.845218370333334

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
326.456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.05548143537611

> <JCHEM_PKA_STRONGEST_BASIC>
8.317897519284926

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
98.90770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aceprometazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01615

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aceprometazine

> <SYNONYMS>
10-(2-(Dimethylamino)propyl)phenothiazin-2-yl methyl ketone; Aceprometazina; Aceprometazinum; Acepromethazine

$$$$


name: 1616
definition_checksum: 6a7e0d78e46f14bcfd206beb74126689
format: sdf
definition:
1616
  Mrv0541 02231215362D          

 21 22  0  0  0  0            999 V2000
    3.7935    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    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  6  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01616

> <SMILES>
CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3

> <INCHI_KEY>
InChIKey=ZPFXAOWNKLFJDN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.41602767875713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
281.214349869

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethylbis(3-phenylpropyl)amine

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
5.462383394999999

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MASS>
281.4351

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.441444870189164

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
92.67390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alverine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01616

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Alverine

> <SYNONYMS>
Alverina; Alverinum; Bis(gamma-phenylpropyl)ethylamine; Di(phenylpropyl)ethylamine; N-Ethyl-3-phenyl-N-(3-phenylpropyl)-1-propanamine; N-Ethyl-3,3'-diphenyldipropylamine; N-Ethyl-N-(3-phenylpropyl)benzenepropanamine; N,N-Bis(3-phenylpropyl)ethylamine; Phenopropamine; Phenpropamine

> <BRANDS>
Audmonal; Profenil; Spasmaverine; Spasmonal

> <SALTS>
Alverine citrate

$$$$


name: 1618
definition_checksum: f08f978ac17de92da408abf896cf2b46
format: sdf
definition:
1618
  Mrv0541 02231215362D          

 20 22  0  0  1  0            999 V2000
    1.6500   -0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739    1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01618

> <SMILES>
CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3

> <INCHI_KEY>
InChIKey=KLPWJLBORRMFGK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.000152547479566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
276.183778022

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H24N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.0351150263333335

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
276.374

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.729273140194294

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.337674727361463

> <JCHEM_PKA_STRONGEST_BASIC>
6.650210282855951

> <JCHEM_POLAR_SURFACE_AREA>
45.33

> <JCHEM_REFRACTIVITY>
81.0594

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
molindone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01618

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Molindone

> <SYNONYMS>
Molindona; Molindonum

$$$$


name: 1619
definition_checksum: 022c5c53e4c78fad2db64b208e4b2f47
format: sdf
definition:
1619
  Mrv0541 02231215362D          

 20 23  0  0  1  0            999 V2000
    5.8199   -1.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400   -0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225   -1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01619

> <SMILES>
CN1CCC2=C(C1)C(C1=CC=CC=C21)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3

> <INCHI_KEY>
InChIKey=ISFHAYSTHMVOJR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.128674397934326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
261.151749613

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-9-phenyl-1H,2H,3H,4H,9H-indeno[2,1-c]pyridine

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.6197311406666666

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
261.3609

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.006232040525507

> <JCHEM_PKA_STRONGEST_BASIC>
9.000432194937565

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
85.03330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenindamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01619

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenindamine

> <SYNONYMS>
Fenindamina; Phenindaminum

$$$$


name: 1620
definition_checksum: a8884148419598543616310cd9fc5826
format: sdf
definition:
1620
  Mrv0541 02231215362D          

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

> <DATABASE_ID>
DB01620

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3

> <INCHI_KEY>
InChIKey=IJHNSHDBIRRJRN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.409848442993137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
240.16264865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[3-phenyl-3-(pyridin-2-yl)propyl]amine

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.9809062386666665

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
240.3434

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.484963287532704

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
76.04550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pheniramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01620

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pheniramine

> <SYNONYMS>
Feniramina; Pheniraminum

> <BRANDS>
AVIL

$$$$


name: 1621
definition_checksum: ee62133e40235e69e6fbec21dc5192d1
format: sdf
definition:
1621
  Mrv0541 02231215362D          

 32 35  0  0  0  0            999 V2000
    5.9361   -3.5410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480   -1.8712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    3.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4328   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2631   -2.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5608   -1.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878   -1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4843   -3.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2767   -1.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
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  2  5  2  0  0  0  0
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 19 21  2  0  0  0  0
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 20 22  1  0  0  0  0
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 21 26  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  2  0  0  0  0
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 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01621

> <SMILES>
CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCC(CCO)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3

> <INCHI_KEY>
InChIKey=JOMHSQGEWSNUKU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.17447112792491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
475.196333317

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H33N3O3S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{3-[4-(2-hydroxyethyl)piperidin-1-yl]propyl}-N,N-dimethyl-10H-phenothiazine-2-sulfonamide

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.1296137433333326

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
475.667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.086569164709193

> <JCHEM_PKA_STRONGEST_BASIC>
8.857536507071535

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
134.1231

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipotiazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01621

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipotiazine

> <SYNONYMS>
Pipotiazina; Pipotiazinum

$$$$


name: 1622
definition_checksum: cc76c78707c8e3b6e9821c9b8f5ca3d0
format: sdf
definition:
1622
  Mrv0541 02231215362D          

 30 33  0  0  0  0            999 V2000
    5.2216   -2.6666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336   -0.9969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -0.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -1.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.4578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8463   -0.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6498    2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5073   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7699   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0225   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8432    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5623   -0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
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  2 22  1  0  0  0  0
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 14 15  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
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 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01622

> <SMILES>
CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3

> <INCHI_KEY>
InChIKey=VZYCZNZBPPHOFY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.623029021872085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
446.181017604

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30N4O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine-2-sulfonamide

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.831458045999999

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
446.629

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.36451159976591

> <JCHEM_POLAR_SURFACE_AREA>
47.10000000000001

> <JCHEM_REFRACTIVITY>
126.95290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thioproperazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01622

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Thioproperazine

> <SYNONYMS>
Thioperazine; Thioproperazin; Thioproperazinum; Tioproferazina

> <BRANDS>
Majeptil

$$$$


name: 1623
definition_checksum: 431fab6e9f135e1bc3bde0bcedd0b04f
format: sdf
definition:
1623
  Mrv0541 02231215362D          

 30 33  0  0  0  0            999 V2000
    6.7619   -0.9970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -2.6670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -0.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -1.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    2.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747   -0.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8495   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1908   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  1  7  1  0  0  0  0
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 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01623

> <SMILES>
CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-

> <INCHI_KEY>
InChIKey=GFBKORZTTCHDGY-UWVJOHFNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.346633294768345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
443.170118567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H29N3O2S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.3624241666666657

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
443.625

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.555898492519159

> <JCHEM_POLAR_SURFACE_AREA>
43.86000000000001

> <JCHEM_REFRACTIVITY>
137.8545

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiothixene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01623

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Thiothixene

> <SYNONYMS>
Tiotixeno; Tiotixenum

$$$$


name: 1625
definition_checksum: 108eae813c77a2c663a89939a2875ce5
format: sdf
definition:
1625
  Mrv0541 02231215362D          

 26 27  0  0  0  0            999 V2000
    6.1876    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4896   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01625

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1

> <INCHI_KEY>
InChIKey=JTPUMZTWMWIVPA-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.27910866295463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
353.259288688

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C23H33N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-carbamoyl-3,3-diphenylpropyl)(methyl)bis(propan-2-yl)azanium

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
0.13792196952825317

> <ALOGPS_LOGS>
-6.96

> <JCHEM_MASS>
353.5209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.31484423473715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.336031877848176

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
120.74270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01625

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isopropamide

> <SALTS>
Isopropamide iodide

$$$$


name: 1626
definition_checksum: 6d04b19aa59c3fd93f27e8a450216366
format: sdf
definition:
1626
  Mrv0541 02231215362D          

 12 12  0  0  1  0            999 V2000
    3.0791    0.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1592    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
    3.0791   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01626

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3

> <INCHI_KEY>
InChIKey=DPWPWRLQFGFJFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.78096849205872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
159.104799421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl(methyl)(prop-2-yn-1-yl)amine

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.142725628999999

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
159.2276

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.1342045861758

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
52.18090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl(methyl)prop-2-yn-1-ylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01626

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pargyline

> <BRANDS>
Eutonyl

> <SALTS>
Pargyline hydrochloride

$$$$


name: 1627
definition_checksum: ad31cfbf0dabb682c17f6c1ccb4ada19
format: sdf
definition:
1627
  Mrv0541 02231215362D          

 29 30  0  0  1  0            999 V2000
    4.9509   -2.2084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    2.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    2.1942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    2.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.9709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0772    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    0.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4241    3.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5621    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826    2.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936   -0.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080   -1.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
 16  3  1  1  0  0  0
 18  4  1  1  0  0  0
 20  5  1  6  0  0  0
 21  6  1  1  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
 15  9  1  1  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  6  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 29  1  1  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01627

> <SMILES>
[H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O)SC

> <INCHI_IDENTIFIER>
InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11?,12-,13+,14-,15-,16-,18-/m1/s1

> <INCHI_KEY>
InChIKey=OJMMVQQUTAEWLP-ISVUEQNNSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.72364525282865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
406.21375752

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H34N2O6S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-0.3168542156666674

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MASS>
406.537

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.97495708231908

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.365502680731499

> <JCHEM_PKA_STRONGEST_BASIC>
7.970140139750563

> <JCHEM_POLAR_SURFACE_AREA>
122.49

> <JCHEM_REFRACTIVITY>
102.6663

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lincomycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01627

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lincomycin

> <SYNONYMS>
LCM; Lincomycine

> <BRANDS>
Lincobect; Lincocin; Lincorex

> <SALTS>
Lincomycin hydrochloride

$$$$


name: 1628
definition_checksum: 231372179d4aa311ffc16cbae8170967
format: sdf
definition:
1628
  Mrv0541 02231215362D          

 24 26  0  0  0  0            999 V2000
    6.6513   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  2  0  0  0  0
  6 20  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
 18 22  2  0  0  0  0
 19 21  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>
DB01628

> <SMILES>
CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3

> <INCHI_KEY>
InChIKey=MNJVRJDLRVPLFE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.416912303869665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
358.054276131

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15ClN2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-3-(4-methanesulfonylphenyl)-2-(6-methylpyridin-3-yl)pyridine

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.7939253993333337

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MASS>
358.842

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.69310175275668

> <JCHEM_PKA_STRONGEST_BASIC>
4.960388315113536

> <JCHEM_POLAR_SURFACE_AREA>
59.92

> <JCHEM_REFRACTIVITY>
95.04450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etoricoxib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01628

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Etoricoxib

> <BRANDS>
Algix; Arcoxia; Coxyveen; Etorix; Nucoxia; Tauxib

$$$$


name: 1656
definition_checksum: f4f9e032c7577bca383d66050ea6fa58
format: sdf
definition:
1656
  Mrv0541 02231215372D          

 26 28  0  0  0  0            999 V2000
    7.4765    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -2.4751    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -3.7126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    3.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01656

> <SMILES>
FC(F)OC1=C(OCC2CC2)C=C(C=C1)C(=O)NC1=C(Cl)C=NC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)

> <INCHI_KEY>
InChIKey=MNDBXUUTURYVHR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.900799313481286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
402.034954148

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14Cl2F2N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.447540533

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
403.207

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.18230224536616

> <JCHEM_PKA_STRONGEST_BASIC>
2.3996089915454157

> <JCHEM_POLAR_SURFACE_AREA>
60.45

> <JCHEM_REFRACTIVITY>
93.92149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01656

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Roflumilast

> <BRANDS>
Daliresp; Daxas

$$$$


definition_checksum: 76376f9f7d80993141813450b0f89f8e
format: sdf
definition:
  Mrv0541 02231215422D          

 49 51  0  0  1  0            999 V2000
    4.4194   -0.8516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -0.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -0.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911   -0.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -1.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914   -3.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7263   -2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0357   -1.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3515    0.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -2.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.3949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -2.7476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    3.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -1.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6164   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564   -2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9423    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    0.9329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7775   -2.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540   -2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3322   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159    2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9491   -1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3939   -1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6335   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497    0.4697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8959    3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4415    1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7018    2.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0243    1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    2.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -1.5173    0.0000 H   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 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 33  1  0  0  0  0
  7 36  1  0  0  0  0
  8 39  2  0  0  0  0
  9 40  2  0  0  0  0
 42 10  1  1  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 26  1  0  0  0  0
 13 36  2  0  0  0  0
 14 39  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  1  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  6  0  0  0
 25 32  1  0  0  0  0
 26 33  2  0  0  0  0
 27 34  1  0  0  0  0
 28 35  1  0  0  0  0
 32 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01764

> <SMILES>
CCN(CC)CCS(=O)(=O)[C@]1([H])CCN2C(=O)C3=COC(=N3)CC(=O)C[C@H](O)\C=C(\C)/C=C\CNC(=O)\C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9-,12-11-,23-18-/t24-,25-,28-,31?,32-/m1/s1

> <INCHI_KEY>
InChIKey=SUYRLXYYZQTJHF-FUODUHIRSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
73.80166621797599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
690.329849908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H50N4O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,10R,11R,21S)-6-{[2-(diethylamino)ethane]sulfonyl}-21-hydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.581890930999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
690.847

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.645946938193209

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.37862639151635

> <JCHEM_PKA_STRONGEST_BASIC>
7.087881835438928

> <JCHEM_POLAR_SURFACE_AREA>
176.42

> <JCHEM_REFRACTIVITY>
182.83980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,10R,11R,21S)-6-[2-(diethylamino)ethanesulfonyl]-21-hydroxy-10-isopropyl-11,19-dimethyl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01764

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dalfopristin

> <SYNONYMS>
Dalfopristina; Dalfopristine; Dalfopristinum

$$$$


name: EQI
definition_checksum: b9467b9791468ba062caf2c35c0cc250
format: sdf
definition:
EQI
  Mrv0541 02231216012D          

 22 25  0  0  0  0            999 V2000
    2.7176    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -0.1175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0627    0.3680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3430   -0.4079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8112   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141    0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    0.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9228    0.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02187

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1

> <INCHI_KEY>
InChIKey=WKRLQDKEXYKHJB-HFTRVMKXSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.55033785934046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
268.146329884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5,9-tetraen-14-one

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.9034495526666664

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
268.3502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.64220714421414

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.41416240410701

> <JCHEM_PKA_STRONGEST_BASIC>
-5.966658532541261

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.93239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
equilin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02187

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Equilin

> <SYNONYMS>
1,3,5,7-Estratetraen-3-ol-17-one; 7-Dehydroestrone; Dihydroequilenin

$$$$


definition_checksum: 3bf177043fd265ec74bcc0f9ce75523d
format: sdf
definition:
  Mrv0541 04191212182D          

 32 35  0  0  1  0            999 V2000
   12.1370   -9.5610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4226   -9.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4226  -10.7986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1370  -11.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8515  -10.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8515   -9.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5660   -9.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5660  -11.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804  -10.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804   -9.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804   -8.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5660   -8.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9949   -9.5610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9949   -8.7360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7795   -8.4811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7795   -9.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2644   -9.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7795   -7.6561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4940   -7.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2085   -7.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9229   -7.2436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9229   -6.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6374   -7.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0499   -8.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4624   -7.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7081  -11.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9949   -7.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370   -8.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9949  -10.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4940   -8.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651   -7.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8515   -9.1485    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
  1  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 24  1  0  0  0  0
  3 26  1  1  0  0  0
 14 27  1  1  0  0  0
  1 28  1  6  0  0  0
 13 29  1  6  0  0  0
 15 30  1  6  0  0  0
 18 31  1  6  0  0  0
  6 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02300

> <SMILES>
O[C@H](\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
InChIKey=LWQQLNNNIPYSNX-UROSTWAQSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.59111678976198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
412.297745146

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H40O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
3.8433507853333344

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
412.6047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760728633

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609816359

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5903047523657756

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
125.44929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcipotriol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02300

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Calcipotriol

> <SYNONYMS>
Calcipotriene

> <BRANDS>
Calcitrene; Daivonex; Dovonex; SORILUX

$$$$


definition_checksum: be6164296c3ee08ca2a9244a5fc42142
format: sdf
definition:
  Mrv0541 02231216162D          

 19 19  0  0  0  0            999 V2000
    3.7935   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02546

> <SMILES>
ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)

> <INCHI_KEY>
InChIKey=WAEXFXRVDQXREF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.386758455309753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
264.147392516

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-N'-phenyloctanediamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.003969249333333

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MASS>
264.3202

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.203978435931308

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.90753598024551

> <JCHEM_PKA_STRONGEST_BASIC>
-3.521337304210903

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
73.80510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vorinostat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02546

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Vorinostat

> <SYNONYMS>
Octanedioic acid hydroxyamide phenylamide; SAHA; SHH; Suberanilohydroxamic acid; Suberoylanilide hydroxamic acid

> <BRANDS>
Zolinza

$$$$


name: 2638
definition_checksum: 45cdb93a2772708daec32e0aab292465
format: sdf
definition:
2638
  Mrv0541 02231216202D          

 85 88  0  0  1  0            999 V2000
    7.6699   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028   -0.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    2.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679   -2.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265   -4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0989   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    4.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9568   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409   -5.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8148   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5279    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3858    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613    1.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    3.3605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409   -3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298    4.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844   -2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5279   -3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5279   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975   -4.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    5.2716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6699   -5.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9568    4.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3858    5.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    0.8975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1140    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6328    2.0015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9554   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889    3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265   -2.8876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3736    3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6699   -3.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5781    3.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9554   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0989   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6699   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8133   -2.8876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0989   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7496    4.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9554   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5279   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9568   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9554   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6713   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5279    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5652   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5279    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3858   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6713   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349   -0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1003   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3858   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2225   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1003   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9568    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6713    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6713    5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 42  1  0  0  0  0
  2 54  1  0  0  0  0
  3 38  2  0  0  0  0
  4 39  2  0  0  0  0
  5 45  2  0  0  0  0
  6 46  2  0  0  0  0
  7 53  2  0  0  0  0
  8 56  2  0  0  0  0
  9 59  2  0  0  0  0
 10 61  2  0  0  0  0
 11 63  2  0  0  0  0
 12 65  2  0  0  0  0
 13 68  2  0  0  0  0
 14 70  2  0  0  0  0
 15 81  1  0  0  0  0
 16 82  2  0  0  0  0
 17 84  2  0  0  0  0
 18 34  1  0  0  0  0
 18 37  1  0  0  0  0
 18 39  1  0  0  0  0
 19 38  1  0  0  0  0
 41 19  1  6  0  0  0
 20 40  1  0  0  0  0
 20 46  1  0  0  0  0
 21 45  1  0  0  0  0
 21 52  1  0  0  0  0
 22 47  1  0  0  0  0
 22 53  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 59  1  0  0  0  0
 25 58  1  0  0  0  0
 25 65  1  0  0  0  0
 26 60  1  0  0  0  0
 26 63  1  0  0  0  0
 57 27  1  6  0  0  0
 27 70  1  0  0  0  0
 28 56  1  0  0  0  0
 29 61  1  0  0  0  0
 30 68  1  0  0  0  0
 31 73  1  0  0  0  0
 31 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 40 39  1  6  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 45  1  0  0  0  0
 43 44  1  0  0  0  0
 44 48  1  0  0  0  0
 46 47  1  0  0  0  0
 47 49  1  1  0  0  0
 48 50  1  0  0  0  0
 49 56  1  0  0  0  0
 51 53  1  0  0  0  0
 51 55  1  1  0  0  0
 52 61  1  0  0  0  0
 54 57  1  0  0  0  0
 55 62  1  0  0  0  0
 57 63  1  0  0  0  0
 58 59  1  0  0  0  0
 58 64  1  6  0  0  0
 60 65  1  0  0  0  0
 60 66  1  1  0  0  0
 62 68  1  0  0  0  0
 64 67  1  0  0  0  0
 66 69  1  0  0  0  0
 67 71  2  0  0  0  0
 67 72  1  0  0  0  0
 69 74  2  0  0  0  0
 69 75  1  0  0  0  0
 70 73  1  0  0  0  0
 71 76  1  0  0  0  0
 72 77  2  0  0  0  0
 74 78  1  0  0  0  0
 75 79  2  0  0  0  0
 76 80  2  0  0  0  0
 77 80  1  0  0  0  0
 78 81  2  0  0  0  0
 79 81  1  0  0  0  0
 82 83  1  0  0  0  0
 84 85  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02638

> <SMILES>
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1

> <INCHI_KEY>
InChIKey=BENFXAYNYRLAIU-QSVFAHTRSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
123.8817855326687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_EXACT_MASS>
1226.496097158

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C52H74N16O15S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16S,19R)-19-{2-[2-(2-aminoacetamido)acetamido]acetamido}-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)hexanamide

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-10.092697149141001

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
1227.372

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.385296348271691

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.428936166184936

> <JCHEM_PKA_STRONGEST_BASIC>
10.255705469539802

> <JCHEM_POLAR_SURFACE_AREA>
512.8499999999996

> <JCHEM_REFRACTIVITY>
305.18290000000025

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terlipressin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02638

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Terlipressin

> <SYNONYMS>
Terlipressina; Terlipressine; Terlipressinum

> <BRANDS>
Glypressin; Lucassin; Teripress

$$$$


name: 2703
definition_checksum: e1304a9da215d81cc9ee87b9a049c7d4
format: sdf
definition:
2703
  Mrv0541 02231216232D          

 40 43  0  0  1  0            999 V2000
    4.3976   -0.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -3.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415    1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361    0.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -2.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -1.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1122   -1.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5410   -1.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3614   -1.7757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3547   -2.6349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5410   -0.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8398   -2.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -0.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0990   -3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215   -1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -3.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3569   -2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215   -0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030   -0.9450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8232   -2.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -2.6408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5863   -3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0404   -1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655   -1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376    3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958    3.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -1.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -3.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    0.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 22  2  1  1  0  0  0
  2 31  1  0  0  0  0
 26  3  1  6  0  0  0
  4 30  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 38  1  1  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  1  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  6  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 40  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02703

> <SMILES>
O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1

> <INCHI_KEY>
InChIKey=IECPWNUMDGFDKC-MZJAQBGESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.7651047711296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
516.345089268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H48O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2S,5R,6S,7S,10S,11S,13S,14Z,15R,17R)-13-(acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-ylidene]-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
4.4219138163333325

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
516.7092

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.892605767976843

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.664285160917447

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20031955057054518

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
144.1233

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fusidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02703

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fusidic Acid

> <SYNONYMS>
Fucidin acid; Fusidate; Fusidine

> <BRANDS>
Fucidin; Fucidine; Fucithalmic; Fudic; Taksta

> <SALTS>
Fucidate Sodium

$$$$


definition_checksum: 8346b5cdb8713d62b40973a19978e971
format: sdf
definition:
  Mrv0541 04301222382D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
   -2.6551    1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907    2.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  1  1  1  0  0  0
  3 13  1  0  0  0  0
  2  4  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02959

> <SMILES>
N[C@@H](CC1=CNC2=C1C=C(O)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=LDCYZAJDBXYCGN-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.030658706262532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
220.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-1.3896984621581003

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
220.2246

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.795366619375281

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.152663935897665

> <JCHEM_PKA_STRONGEST_BASIC>
9.18065085700301

> <JCHEM_POLAR_SURFACE_AREA>
99.34

> <JCHEM_REFRACTIVITY>
58.18370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-5-hydroxytryptophan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02959

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Oxitriptan

> <SYNONYMS>
5-Hydroxy-L-Tryptophan

> <BRANDS>
Levothym; Quietim

$$$$


definition_checksum: 33bcdeae45a8376c862916d633fb7420
format: sdf
definition:
  Mrv0541 02231216432D          

 53 58  0  0  1  0            999 V2000
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
   -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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    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
    0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  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   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.6993   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.3033   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    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   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6129   -1.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -2.3400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7524   -3.0545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0879   -3.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   -2.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3323   -3.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854   -2.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5374   -2.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2911   -2.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2048   -1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1429   -0.7547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6950   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019   -0.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569   -1.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5638   -1.2693    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
    0.0000   -3.3000    0.0000 N   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 O   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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   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
   -2.1434   -2.8875    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
  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  1  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  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  6  0  0  0
 31 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 30 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
 39 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
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 45 52  1  0  0  0  0
 52 53  2  0  0  0  0
  4 53  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03147

> <SMILES>
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

> <INCHI_KEY>
InChIKey=VWWQXMAJTJZDQX-UYBVJOGSSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
70.62393084175861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
785.157134455

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H33N9O15P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-5.297286062356114

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
785.5497

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.6710233624208337

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574696699609223

> <JCHEM_PKA_STRONGEST_BASIC>
4.992185293625523

> <JCHEM_POLAR_SURFACE_AREA>
356.4199999999999

> <JCHEM_REFRACTIVITY>
177.4308

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-3H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03147

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Flavin adenine dinucleotide

> <SYNONYMS>
FAD

> <BRANDS>
Adeflavin; Flaziren

> <SALTS>
Flavin adenine dinucleotide sodium

$$$$


definition_checksum: 080046dd6b50fbebb2b0840e3cf2cc19
format: sdf
definition:
  Mrv0541 04191212182D          

  4  3  0  0  0  0            999 V2000
   12.9717  -12.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6862  -12.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4006  -12.9376    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.6862  -11.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03166

> <SMILES>
CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

> <INCHI_KEY>
InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.955940651539537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
59.01330434

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C2H3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetate

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.80

> <JCHEM_MASS>
59.044

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetate ion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03166

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acetic acid

> <SYNONYMS>
Ethanoat; Ethanoate

> <BRANDS>
Borofair; VoSoL

$$$$


definition_checksum: 27392a5c0d26fc5f66f5f5ed6480a91b
format: sdf
definition:
  Mrv0541 02231216492D          

  7  7  0  0  0  0            999 V2000
    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 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
  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  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03255

> <SMILES>
OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

> <INCHI_KEY>
InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.812560861971928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
94.041864814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.6696804943333332

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MASS>
94.1112

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.016150276173818

> <JCHEM_PKA_STRONGEST_BASIC>
-5.476712177992348

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
28.038899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03255

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Phenol

> <SYNONYMS>
Benzenol; Carbolic acid; Hydroxybenzene; Monohydroxybenzene; Phenic Acid; Phenyl alcohol; Phenyl hydroxide; Phenylic Acid

> <BRANDS>
CARE ONE SORE THROAT; CEPASTAT EXTRA STRENGTH; CHLORASEPTIC SORE THROAT; EQUALINE SORE THROAT; GOOD NEIGHBOR PHARMACY SORE THROAT; HEALTHY ACCENTS SORE THROAT

$$$$


definition_checksum: 85cc254a34fdc0a1cdf6f79f744b3715
format: sdf
definition:
  Mrv0541 02231217452D          

 20 21  0  0  0  0            999 V2000
    1.6500   -2.6582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.9602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.5312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8794    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 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04552

> <SMILES>
OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

> <INCHI_KEY>
InChIKey=JZFPYUNJRRFVQU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.21284042862549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
282.061612157

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9F3N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
3.1187293407963845

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
282.218

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.43812446258043

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8800512898616795

> <JCHEM_PKA_STRONGEST_BASIC>
5.513157952556721

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
65.9307

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niflumic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04552

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Niflumic Acid

> <SYNONYMS>
Acide niflumique; Acido niflumico; Acidum niflumicum

> <BRANDS>
Niflam; Niflugel; Nifluril

$$$$


name: 4570
definition_checksum: f488bb9488c2c9d680de8e44a98baca3
format: sdf
definition:
4570
  Mrv0541 02231217462D          

 37 40  0  0  1  0            999 V2000
    3.6702    1.1240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136   -0.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582   -0.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9420    1.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    2.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1819   -1.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    2.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6599    0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4239    1.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0651   -3.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    1.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1849    0.2939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    2.3569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.5285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    0.2955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5281    0.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3599    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    2.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429   -0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8319   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6569   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4180   -1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0680   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291   -2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6540   -2.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976   -0.3389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 32  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  2  0  0  0  0
  5 25  1  0  0  0  0
  6 23  2  0  0  0  0
  7 25  2  0  0  0  0
  8 29  1  0  0  0  0
  9 29  2  0  0  0  0
 10 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 17 12  1  1  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  2  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 37  1  6  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04570

> <SMILES>
[H][C@]12OCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C(C(O)=O)C1=CC=C(O)C=C1)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1

> <INCHI_KEY>
InChIKey=JWCSIUVGFCSJCK-CAVRMKNVSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.2356485771484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
520.101246958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20N6O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[2-carboxy-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.17177606533333378

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MASS>
520.473

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6097737028106787

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.920229064272795

> <JCHEM_PKA_STRONGEST_BASIC>
-1.726416469001796

> <JCHEM_POLAR_SURFACE_AREA>
206.3

> <JCHEM_REFRACTIVITY>
133.70409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
latamoxef

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04570

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Latamoxef

$$$$


definition_checksum: 3010414e9ee834a763f14f1b196d4189
format: sdf
definition:
  Mrv0541 02241214202D          

 17 19  0  0  0  0            999 V2000
    4.0668   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    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
  4  6  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04571

> <SMILES>
CC1=CC2=CC3=C(OC(=O)C=C3C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3

> <INCHI_KEY>
InChIKey=FMHHVULEAZTJMA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.77029403260193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
228.07864425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7,9-trimethyl-2H-furo[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.9548603333333343

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
228.2433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6890069728978894

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
64.8626

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04571

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trioxsalen

$$$$


definition_checksum: 1fdf25756de84567026030f6bd8baade
format: sdf
definition:
  Mrv0541 02241214202D          

 11 13  0  0  0  0            999 V2000
   -0.2652    2.0330    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    2.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    2.9464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    2.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262    2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  5  1  1  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04572

> <SMILES>
S=P(N1CC1)(N1CC1)N1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2

> <INCHI_KEY>
InChIKey=FOCVUCIESVLUNU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.29971756988974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
189.048954601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N3PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(aziridin-1-yl)-$l^{5}-phosphanethione

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-1.0273805153333337

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MASS>
189.218

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29921290491100205

> <JCHEM_POLAR_SURFACE_AREA>
9.03

> <JCHEM_REFRACTIVITY>
50.72220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiotepa

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04572

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Thiotepa

$$$$


definition_checksum: b123d0faa99ebfa9efd79a4b3796b1d1
format: sdf
definition:
  Mrv0541 02231217462D          

 24 27  0  0  1  0            999 V2000
    7.5775    1.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275    0.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    0.7074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5406   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8262   -0.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1119   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3211    0.9588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8262    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026    0.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1119    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003   -0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833    0.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
 11  2  1  6  0  0  0
  3 21  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
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04573

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

> <INCHI_KEY>
InChIKey=PROQIPRRNZUXQM-ZXXIGWHRSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.07455877612425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
288.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.6705977213333343

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
288.3814

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.6240954646046

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326834303487214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15653538815926

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.2662

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estriol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04573

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Estriol

> <SYNONYMS>
16alpha-hydroxyestradiol; Oestriol

> <BRANDS>
Aacifemine; Colpoestriol; Ovestin; Synapause E

> <SALTS>
Estriol tripropionate

$$$$


definition_checksum: ed44826368e7c39bd73ebb4f35e29352
format: sdf
definition:
  Mrv0541 02231217462D          

 24 27  0  0  1  0            999 V2000
    1.1566    0.9645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    4.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    0.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    1.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    1.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    2.2422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3181    3.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6038    1.8298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8893    2.2422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6038    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    3.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922    1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    0.9590    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  2  0  0  0  0
  1  6  2  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  6  0  0  0
 10 13  1  0  0  0  0
 10 18  1  1  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04574

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1

> <INCHI_KEY>
InChIKey=JKKFKPJIXZFSSB-CBZIJGRNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.64215671380046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
350.118794504

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
3.8337156876666674

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
350.429

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.95753456331333

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7480068663945287

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475652910099836

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
89.0742

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estrone sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04574

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Estropipate

$$$$


name: 4575
definition_checksum: 2ac4b8432a8883d8a20073e2346a6aef
format: sdf
definition:
4575
  Mrv0541 02231217462D          

 30 34  0  0  1  0            999 V2000
    8.6440    1.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -1.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169    0.5186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1169   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4024   -0.7189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8976    0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6880   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4024    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8976   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3791    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169    1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2341    1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   -0.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766   -1.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    0.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  6  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  3  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04575

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1CCCC1)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1

> <INCHI_KEY>
InChIKey=PWZUUYSISTUNDW-VAFBSOEGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.016226313153915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
364.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14R,15S)-5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-ol

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.397949010666668

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MASS>
364.5204

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594918895355708

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6634995932141448

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
108.27000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinestrol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04575

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Quinestrol

> <SYNONYMS>
17-alpha-Ethinylestradiol 3-cyclopentyl ether; 17alpha-Ethynylestradiol 3-cyclopentyl ether; Estradiol-17-beta 3-cyclopentyl ether; ethinyl estradiol 3-cyclopentyl ether; Quinestrolo; Quinestrolum

> <BRANDS>
Estrovis

$$$$


definition_checksum: 8bed4ef608862fee37649d7c512b67a6
format: sdf
definition:
  Mrv0541 02231217512D          

 34 35  0  0  0  0            999 V2000
    5.2224    2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.8876    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    5.3626    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.3626    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04711

> <SMILES>
OC(=O)C1=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

> <INCHI_KEY>
InChIKey=FFINMCNLQNTKLU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
69.71382938603298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
1139.51199671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H14I6N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{5-[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]pentanamido}-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
8.248090844

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MASS>
1139.7618

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.627596502034607

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.02553739119304

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3665558401932922

> <JCHEM_POLAR_SURFACE_AREA>
132.8

> <JCHEM_REFRACTIVITY>
183.9809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodipamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04711

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iodipamide

> <SYNONYMS>
Adipiodona; Adipiodone; Adipiodonum

> <BRANDS>
Biligrafin; Cholografin Meglumine

$$$$


definition_checksum: db92c5e6da9b595b7e29c7b5c031c897
format: sdf
definition:
  Mrv0541 02231217552D          

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 83 85  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04786

> <SMILES>
CC1=C(NC(=O)C2=CC(NC(=O)NC3=CC=CC(=C3)C(=O)NC3=C(C)C=CC(=C3)C(=O)NC3=C4C(C=C(C=C4S(O)(=O)=O)S(O)(=O)=O)=C(C=C3)S(O)(=O)=O)=CC=C2)C=C(C=C1)C(=O)NC1=C2C(C=C(C=C2S(O)(=O)=O)S(O)(=O)=O)=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)

> <INCHI_KEY>
InChIKey=FIAFUQMPZJWCLV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
120.2221725999528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
1296.046905756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C51H40N6O23S6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(4-methyl-3-{[3-({[3-({2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)phenyl]carbamoyl}amino)benzene]amido}benzene)amido]naphthalene-1,3,5-trisulfonic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
5.577430975666668

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
1297.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
-3.034970196221197

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4551167533677383

> <JCHEM_POLAR_SURFACE_AREA>
483.7499999999997

> <JCHEM_REFRACTIVITY>
314.9045999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{4-methyl-3-[3-({[3-({2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)phenyl]carbamoyl}amino)benzamido]benzamido}naphthalene-1,3,5-trisulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04786

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Suramin

> <SYNONYMS>
Suramine

> <BRANDS>
309 Fourneau; Antrypol; Bayer 205; Belganyl; Germanin; Moranyl; Naganin; Naganine; Naganol; Naphuride

> <SALTS>
Suramin sodium

$$$$


definition_checksum: a71fc6ac0ec22125b77e86f02faa22de
format: sdf
definition:
  Mrv0541 02231217552D          

 24 27  0  0  1  0            999 V2000
    4.5080    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    2.3401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04794

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H

> <INCHI_KEY>
InChIKey=OCAPBUJLXMYKEJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.40575524517509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
310.146998586

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H18N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[phenyl(4-phenylphenyl)methyl]-1H-imidazole

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
5.234390525333334

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MASS>
310.3917

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.6853126840627946

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
97.94110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bifonazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04794

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bifonazole

> <SYNONYMS>
Bifonazol; Bifonazolum

> <BRANDS>
Amycor; Azolmen; Bayclear Plus; Bifonol; Canespor; Canesten; Mycospor

$$$$


name: 4835
definition_checksum: 986b3cd2d63ef8f8d02def37791dabaa
format: sdf
definition:
4835
  Mrv0541 02231217572D          

 39 43  0  0  1  0            999 V2000
    1.6500    2.3433    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.1683    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    3.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -0.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491   -2.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -3.0898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    2.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -3.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838   -1.7097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0973   -0.9128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8636   -2.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3952   -2.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6087   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954   -2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    2.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0629   -3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7271    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -2.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682   -0.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 25  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  2  0  0  0  0
 19  7  1  6  0  0  0
  7 25  1  0  0  0  0
  8 20  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 38  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 39  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 23 33  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04835

> <SMILES>
[H][C@]12CC[C@]([H])(CC(C1)N1C(C)=NN=C1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1

> <INCHI_KEY>
InChIKey=GSNHKUDZZFZSJB-HLMSNRGBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.594587625479654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
513.327917369

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H41F2N5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.626210654333332

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
513.6655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.495693250679082

> <JCHEM_PKA_STRONGEST_BASIC>
9.375550476574663

> <JCHEM_POLAR_SURFACE_AREA>
63.050000000000004

> <JCHEM_REFRACTIVITY>
142.88079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maraviroc

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04835

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Maraviroc

$$$$


name: 4837
definition_checksum: c3004ea6f97cb2b31c189994c5a7b861
format: sdf
definition:
4837
  Mrv0541 02231217572D          

 20 21  0  0  1  0            999 V2000
    1.6500   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  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>
DB04837

> <SMILES>
CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3

> <INCHI_KEY>
InChIKey=WRCHFMBCVFFYEQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.252676189880283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
289.123341974

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20ClNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.4578342819999994

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
289.8

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.183452891961362

> <JCHEM_PKA_STRONGEST_BASIC>
8.8734015582119

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
84.93660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlophedianol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04837

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Clofedanol

> <SYNONYMS>
Chlophedianol; Clofedanolum; Clofedianolo

> <BRANDS>
Ulone

> <SALTS>
Clofedanol hydrochloride

$$$$


name: 4838
definition_checksum: 1ab6d875fd8485d039e4263e3de8db4d
format: sdf
definition:
4838
  Mrv0541 02231217572D          

 20 21  0  0  1  0            999 V2000
    3.5220    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04838

> <SMILES>
CC1CC(CC(C)(C)C1)OC(=O)C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3

> <INCHI_KEY>
InChIKey=WZHCOOQXZCIUNC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.948679403548063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
276.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3,5-trimethylcyclohexyl 2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.715085545

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
276.3707

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.991099938529693

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1148928868871115

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
78.05940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclandelate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04838

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cyclandelate

> <SYNONYMS>
3,3,5-Trimethylcyclohexyl mandelate; 3,5,5-Trimethylcyclohexyl amygdalate; Ciclandelato; Cyclandelatum

> <BRANDS>
Capilan; Cyclergine; Cyclospasmol

$$$$


definition_checksum: e1543f41db54f6b5ffa439bbce4cedb1
format: sdf
definition:
  Mrv0541 03111408262D          

 34 38  0  0  0  0            999 V2000
   10.6315  -10.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9170  -10.7487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9170  -11.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6315  -11.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459  -11.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459  -10.7487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0603  -10.3362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0603  -11.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7749  -11.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7749  -10.7487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7749   -9.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603   -9.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4893  -10.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4893   -9.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2740   -9.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2740  -10.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7589   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2025  -11.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603  -12.8112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2740   -8.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5595   -8.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9884   -8.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9884   -8.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4893   -8.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450   -9.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1201  -10.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603  -11.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4893  -11.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7749   -9.9237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7029   -9.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4173   -8.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7029  -10.0812    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  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  2  0  0  0  0
  8 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 23  1  6  0  0  0
 14 24  1  1  0  0  0
  6 25  1  1  0  0  0
  2 26  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  1  0  0  0
  2 28  1  1  0  0  0
  7 29  1  6  0  0  0
 13 30  1  6  0  0  0
 10 31  1  1  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04839

> <SMILES>
[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/s2

> <INCHI_KEY>
InChIKey=UWFYSQMTEOIJJG-HEULQOMWNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.65198141007271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
416.175437123

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H29ClO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxopentacyclo[9.7.0.0²,⁸.0³,⁵.0¹²,¹⁶]octadeca-7,9-dien-15-yl acetate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.6388569373333333

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MASS>
416.938

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.829681246045016

> <JCHEM_PKA_STRONGEST_BASIC>
-5.60002622848816

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
111.80949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyproterone acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04839

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cyproterone acetate

> <SYNONYMS>
Cyproterone 17-O-acetate

> <BRANDS>
Androcur; Cyprostat

$$$$


name: 4840
definition_checksum: 2575460cc69d94f9f2b87a01a8838546
format: sdf
definition:
4840
  Mrv0541 02231217572D          

 13 14  0  0  0  0            999 V2000
    3.5220    0.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04840

> <SMILES>
NC(=N)N1CCC2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)

> <INCHI_KEY>
InChIKey=JWPGJSVJDAJRLW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.475173029334815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
175.110947431

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,4-tetrahydroisoquinoline-2-carboximidamide

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
1.0671080733333334

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
175.2303

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.46939105774148

> <JCHEM_POLAR_SURFACE_AREA>
53.11

> <JCHEM_REFRACTIVITY>
63.850300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
debrisoquin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04840

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Debrisoquin

> <SYNONYMS>
Debrisochinum; Debrisoquina; Debrisoquine; Debrisoquinum; Isocaramidine

> <BRANDS>
Bonipress; Declinax; Tendor

> <SALTS>
Debrisoquin sulfate

$$$$


name: 4841
definition_checksum: 442235c91cf8c2c6b294a8d2899f8095
format: sdf
definition:
4841
  Mrv0541 02231217572D          

 30 33  0  0  0  0            999 V2000
    1.6500   -3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -3.9188    0.0000 F   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
    4.5080    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    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
    4.5080    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 22  2  0  0  0  0
 14 18  1  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 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  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
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04841

> <SMILES>
FC1=CC=C(C=C1)C(N1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+

> <INCHI_KEY>
InChIKey=SMANXXCATUTDDT-QPJJXVBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.199100398577635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
404.206405252

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H26F2N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
6.165795012666667

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
404.4948

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.598388091956655

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
120.29760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flunarizine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04841

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Flunarizine

> <SYNONYMS>
Flunarizina; Flunarizinum

> <BRANDS>
Flugeral; Fluxarten; Gradient; Sibelium; Zinasen

> <SALTS>
Flunarizine dihydrochloride

$$$$


name: 4842
definition_checksum: bae08062ce0b71aa41ce5e44c13bc247
format: sdf
definition:
4842
  Mrv0541 02231217572D          

 35 39  0  0  1  0            999 V2000
    1.6500   -0.7962    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -3.6542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3052   -0.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5601    1.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252    0.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3447    0.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627    1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377    1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5601   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3447    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3052    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982    2.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8572    2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2433    3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6023    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    3.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -2.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -2.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 21 26  2  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 22 29  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 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
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04842

> <SMILES>
FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)

> <INCHI_KEY>
InChIKey=QOYHHIBFXOOADH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.87928980740421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
475.243519039

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H31F2N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
5.778034304

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MASS>
475.5727

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.987692739635305

> <JCHEM_PKA_STRONGEST_BASIC>
9.312082745538273

> <JCHEM_POLAR_SURFACE_AREA>
35.580000000000005

> <JCHEM_REFRACTIVITY>
135.26750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluspirilene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04842

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluspirilene

> <SYNONYMS>
Fluspirileno; Fluspirilenum

> <BRANDS>
Imap; lmap; Redeptin

$$$$


definition_checksum: 8e51e3efeaf5c874dcb8e7342e942e5d
format: sdf
definition:
  Mrv0541 02231217572D          

 25 27  0  0  1  0            999 V2000
    4.5080   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.1582    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  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  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04843

> <SMILES>
C[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1

> <INCHI_KEY>
InChIKey=GKNPSSNBBWDAGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.75993896227578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
340.191268703

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C21H26NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-0.9746864134717452

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MASS>
340.436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.047589145733243

> <JCHEM_PKA_STRONGEST_BASIC>
-4.52758450765628

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
109.39510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04843

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mepenzolate

> <BRANDS>
Cantil

> <SALTS>
Mepenzolate bromide

$$$$


definition_checksum: ee955bfd12d50832cdc7b849b68f2408
format: sdf
definition:
  Mrv0541 02231217572D          

 23 25  0  0  1  0            999 V2000
    5.2863    2.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -0.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4625    1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -1.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4593    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 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
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04844

> <SMILES>
COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3

> <INCHI_KEY>
InChIKey=MKJIEFSOBYUXJB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59489986304789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
317.199093735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.4010616590000007

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
317.4226

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.239992915266466

> <JCHEM_PKA_STRONGEST_BASIC>
7.411186284127676

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
91.3074

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrabenazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04844

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tetrabenazine

> <SYNONYMS>
Tetrabenazina; Tetrabenazinum

> <BRANDS>
Xenazine

$$$$


definition_checksum: e15c4a8bd7e604e90515dddc50b98ddf
format: sdf
definition:
  Mrv0541 02231217572D          

 36 38  0  0  1  0            999 V2000
    3.1983   -2.5056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921    1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    3.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542   -0.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300   -2.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    1.8669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3069    1.4543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8778    1.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -0.0716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1634    2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    3.1044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7344    2.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7344    1.8669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0040   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    0.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5740   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303   -3.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784    1.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 18  3  1  1  0  0  0
 24  4  1  6  0  0  0
  5 23  2  0  0  0  0
  6 26  2  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8 32  1  0  0  0  0
  8 34  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  1  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  1  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 27  1  6  0  0  0
 20 28  1  0  0  0  0
 20 31  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04845

> <SMILES>
C[C@H]1CCC[C@@]2(C)O[C@@]2([H])C[C@H](NC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@H]1O)C(\C)=C\C1=CSC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17-,20-,21+,22-,24-,27+/m0/s1

> <INCHI_KEY>
InChIKey=FABUFPQFXZVHFB-CFWQTKTJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.056084474710595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
506.281443154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H42N2O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,7R,10S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.3935731543333327

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MASS>
506.698

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.426275593257778

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.845020296069034

> <JCHEM_PKA_STRONGEST_BASIC>
2.7296503475929335

> <JCHEM_POLAR_SURFACE_AREA>
112.05

> <JCHEM_REFRACTIVITY>
136.70979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,7R,10S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04845

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ixabepilone

$$$$


definition_checksum: a2d5d8d969add47e4639108106416485
format: sdf
definition:
  Mrv0541 02231217572D          

 39 41  0  0  0  0            999 V2000
    2.3645   -1.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885   -0.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6158    1.7788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720    2.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8085    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6793    2.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9740    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5521    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9356    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5250    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449    0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7429    3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3323    0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6813   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1303    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 39  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 26  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  2  0  0  0  0
 21 28  1  0  0  0  0
 22 27  1  0  0  0  0
 25 32  1  0  0  0  0
 26 29  1  0  0  0  0
 27 38  1  0  0  0  0
 28 30  2  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 33  1  0  0  0  0
 31 36  2  0  0  0  0
 31 37  1  0  0  0  0
 32 33  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04855

> <SMILES>
CCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3

> <INCHI_KEY>
InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
66.05334854234121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
556.297093218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H44N2O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-butyl-3-({4-[3-(dibutylamino)propoxy]phenyl}carbonyl)-1-benzofuran-5-yl]methanesulfonamide

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
5.277915882139469

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MASS>
556.756

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.081649410353782

> <JCHEM_PKA_STRONGEST_BASIC>
9.786987822800464

> <JCHEM_POLAR_SURFACE_AREA>
88.85

> <JCHEM_REFRACTIVITY>
158.12839999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
multaq

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04855

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dronedarone

> <BRANDS>
Multaq

> <SALTS>
Dronedarone Hydrochloride 

$$$$


definition_checksum: fb68052645a94d832ff569b4071a2403
format: sdf
definition:
  Mrv0541 02231217582D          

 29 32  0  0  1  0            999 V2000
    1.6500    1.3710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1905    1.3710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623   -0.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2781   -0.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -1.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -1.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202   -0.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2781    1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9926    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9926    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7301    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7301   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  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 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  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>
DB04861

> <SMILES>
OC(CNCC(O)C1CCC2=C(O1)C=CC(F)=C2)C1CCC2=C(O1)C=CC(F)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2

> <INCHI_KEY>
InChIKey=KOHIRBRYDXPAMZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.98363446007123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
405.175164703

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H25F2NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-{[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}ethan-1-ol

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
3.2084032136666663

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
405.435

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.124845260301196

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.520145467804792

> <JCHEM_PKA_STRONGEST_BASIC>
8.896874562563116

> <JCHEM_POLAR_SURFACE_AREA>
70.95

> <JCHEM_REFRACTIVITY>
103.31720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nebivolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04861

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nebivolol

> <SYNONYMS>
Nebivololum

> <BRANDS>
Bystolic; Lobivon; Nebicard; Nebilet; Nebilong; Nodon; Nubeta

> <SALTS>
Nebivolol hydrochloride

$$$$


definition_checksum: e9240d9286723cfc6233fbcb963fb150
format: sdf
definition:
  Mrv0541 02231217582D          

 40 44  0  0  1  0            999 V2000
    5.5465    0.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956   -1.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    2.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    3.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -1.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345    0.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -3.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    1.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4162    0.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6728    0.1489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9295    0.5069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1763   -0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643   -0.0874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2029    0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5998    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    1.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587    2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742    2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603   -2.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   -1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141    3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437   -2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    0.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 27  1  0  0  0  0
  2 20  1  0  0  0  0
  2 29  1  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4 26  1  0  0  0  0
  4 31  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  1  0  0  0  0
  7 36  1  0  0  0  0
  7 39  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 40  1  1  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04865

> <SMILES>
[H][C@]12[C@H](OC(=O)C(O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@@]11CCCN1CCC1=CC3=C(OCO3)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25+,28-,29?/m0/s1

> <INCHI_KEY>
InChIKey=HYFHYPWGAURHIV-ZEDNPHJLSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
58.05091109040206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
545.262481851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H39NO9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(13),4,14,19-tetraen-3-yl 1-methyl 3-hydroxy-3-(4-hydroxy-4-methylpentyl)butanedioate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.8846706793333348

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
545.6213

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.53070408521904

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.090441034596882

> <JCHEM_PKA_STRONGEST_BASIC>
9.417794628939516

> <JCHEM_POLAR_SURFACE_AREA>
123.99

> <JCHEM_REFRACTIVITY>
142.07489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(13),4,14,19-tetraen-3-yl 1-methyl 3-hydroxy-3-(4-hydroxy-4-methylpentyl)butanedioate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04865

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Homoharringtonine

> <BRANDS>
Ceflatonin; SYNRIBO

$$$$


definition_checksum: 81cf0e5cd9b53f0df6ffbcfbbc9c23e6
format: sdf
definition:
  Mrv0541 02231217582D          

 39 43  0  0  0  0            999 V2000
    1.9520    2.2210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.7920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.9816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.7935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    5.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -5.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4610    4.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    4.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6910    5.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -4.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9370   -4.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -5.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -5.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  2  0  0  0  0
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  7 30  1  0  0  0  0
  8 27  2  0  0  0  0
  8 28  1  0  0  0  0
  9 30  1  0  0  0  0
  9 32  2  0  0  0  0
 10 30  2  0  0  0  0
 10 35  1  0  0  0  0
 11 37  1  0  0  0  0
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 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
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 14 26  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 29  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
 34 35  2  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04868

> <SMILES>
CC1=CN(C=N1)C1=CC(=CC(NC(=O)C2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)

> <INCHI_KEY>
InChIKey=HHZIURLSWUIHRB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.346903933188045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
529.183792976

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H22F3N7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.407699999999998

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
529.5158

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.466664680071862

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.863355086170097

> <JCHEM_PKA_STRONGEST_BASIC>
6.29797186941306

> <JCHEM_POLAR_SURFACE_AREA>
97.62

> <JCHEM_REFRACTIVITY>
152.85009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nilotinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04868

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nilotinib

> <SYNONYMS>
AMN107

> <BRANDS>
Tasigna

$$$$


definition_checksum: 76d81f0e649ed125c3febf9b2ff8f7e2
format: sdf
definition:
  Mrv0541 02231217582D          

 22 25  0  0  1  0            999 V2000
    4.3037   -2.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    1.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594    1.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563   -0.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132    1.3797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5458    2.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652    1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 22  3  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  1  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04876

> <SMILES>
OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1

> <INCHI_KEY>
InChIKey=SYOKIDBDQMKNDQ-XWTIBIIYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.1696382046072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
303.194677059

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
-0.2173945336666661

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
303.3993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.705235000960108

> <JCHEM_PKA_STRONGEST_BASIC>
9.03411718192587

> <JCHEM_POLAR_SURFACE_AREA>
76.36

> <JCHEM_REFRACTIVITY>
81.9991

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vildagliptin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04876

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Vildagliptin

$$$$


definition_checksum: 69e3097f3a5771e7c8f28ad5b8522d38
format: sdf
definition:
  Mrv0541 02231217582D          

 57 65  0  0  1  0            999 V2000
    9.0528    0.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    0.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    0.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -2.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -3.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3008    3.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    0.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -2.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432   -1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8152    2.5605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6315    1.7562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0755    1.4090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6323    2.8265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2524    1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2668    2.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4758    3.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8066    3.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9614    2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797    1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9690    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5921    3.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7654   -1.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2723    0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -2.8187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8692   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -1.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047   -2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9156   -2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -3.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467   -3.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -2.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705   -3.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9734   -3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620    3.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2424    0.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -0.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -0.6848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112   -3.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 35  1  0  0  0  0
  2 21  2  0  0  0  0
  3 31  1  0  0  0  0
  3 47  1  0  0  0  0
  4 42  1  0  0  0  0
  4 52  1  0  0  0  0
  5 42  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 34  1  0  0  0  0
  8 40  1  0  0  0  0
  8 44  1  0  0  0  0
  9 36  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 53  1  6  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 54  1  6  0  0  0
 13 15  1  0  0  0  0
 13 19  1  1  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 36  1  0  0  0  0
 29 55  1  1  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 38  1  0  0  0  0
 30 56  1  1  0  0  0
 33 34  1  0  0  0  0
 33 42  1  0  0  0  0
 34 37  1  0  0  0  0
 34 57  1  6  0  0  0
 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 45  2  0  0  0  0
 39 41  1  0  0  0  0
 41 43  1  0  0  0  0
 41 46  2  0  0  0  0
 43 48  2  0  0  0  0
 45 49  1  0  0  0  0
 46 50  1  0  0  0  0
 48 51  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04877

> <SMILES>
[H][C@@]12C[C@H](CC)[C@]3([H])N(C1)CCC1=C(NC4=CC(=C(OC)C=C14)[C@@]1([H])C[C@]4([H])C(C(=O)OC)[C@@]([H])(CC5=C1NC1=CC=CC=C51)N(C)C\C4=C\C)[C@@]3(C2)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24-,28-,31+,35+,37?,40-,43+/m0/s1

> <INCHI_KEY>
InChIKey=VCMIRXRRQJNZJT-XRMSBCOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
704.393770794

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H52N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
6.20619741

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MASS>
704.8968

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.779474631378356

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.555075374646346

> <JCHEM_PKA_STRONGEST_BASIC>
8.525647764336558

> <JCHEM_POLAR_SURFACE_AREA>
99.89000000000001

> <JCHEM_REFRACTIVITY>
203.68439999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04877

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Voacamine

$$$$


definition_checksum: 055acbc397192c1ff659ffc866d5ec64
format: sdf
definition:
  Mrv0541 02231217592D          

 18 18  0  0  1  0            999 V2000
    3.1095    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.8634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9345    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 12  2  1  6  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
 10  8  1  6  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04878

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1

> <INCHI_KEY>
InChIKey=FZNCGRZWXLXZSZ-CIQUZCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.020633135118675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
267.131802031

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H21NO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-4.852786626333334

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MASS>
267.2762

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.265209747663402

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45583891661365

> <JCHEM_PKA_STRONGEST_BASIC>
7.658290741647424

> <JCHEM_POLAR_SURFACE_AREA>
153.64000000000001

> <JCHEM_REFRACTIVITY>
59.546700000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
voglibose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04878

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Voglibose

> <BRANDS>
Basen; Volix

$$$$


definition_checksum: d6a784fb2e4dc66ddf3f700d10f1754c
format: sdf
definition:
  Mrv0541 02231218002D          

 17 18  0  0  0  0            999 V2000
    2.3645   -2.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    2.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    2.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  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 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04880

> <SMILES>
CSC1=CC=C(C=C1)C(=O)C1=C(C)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)

> <INCHI_KEY>
InChIKey=ZJKNESGOIKRXQY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.665659454595602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
248.061948328

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-5-{[4-(methylsulfanyl)phenyl]carbonyl}-2,3-dihydro-1H-imidazol-2-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.844280216

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
248.301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.427064232972999

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.681237206471652

> <JCHEM_PKA_STRONGEST_BASIC>
-7.840336315394326

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
70.045

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enoximone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04880

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Enoximone

$$$$


definition_checksum: 39773eace6ef77d7e2bde2551d76e1c3
format: sdf
definition:
  Mrv0541 02231218002D          

 27 29  0  0  1  0            999 V2000
    4.5080   -4.8717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04890

> <SMILES>
OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

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

> <INCHI_KEY>
InChIKey=YWGDOWXRIALTES-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.18390586888624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
388.155370383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25ClN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
0.5525555341959515

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
388.888

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.101605229301745

> <JCHEM_PKA_STRONGEST_BASIC>
9.390604878985322

> <JCHEM_POLAR_SURFACE_AREA>
62.660000000000004

> <JCHEM_REFRACTIVITY>
105.09880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bepotastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04890

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bepotastine

> <BRANDS>
Bepreve 

> <SALTS>
Bepotastine Besilate 

$$$$


definition_checksum: 1cbbe0f4e530561b718008e52bc1b4d5
format: sdf
definition:
 
  Mrv0541 02231218002D          
 
 80 86  0  0  0  0            999 V2000
   20.1943  -15.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7767  -16.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1859  -17.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0124  -17.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4255  -16.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0208  -15.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2767  -15.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6103  -14.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9398  -15.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6591  -10.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3754  -11.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3754  -12.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6570  -12.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3857  -12.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3847  -13.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6678  -12.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6657  -13.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9479  -13.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2290  -13.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9489  -12.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5155  -13.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7966  -13.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0787  -13.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3598  -13.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0797  -12.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956  -14.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3587  -14.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457  -11.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2312  -10.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9468  -12.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -10.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5176  -11.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6469  -15.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6459  -15.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3594  -16.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0738  -15.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0749  -15.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2268  -14.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0994  -13.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0998  -12.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8128  -13.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5275  -13.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2407  -13.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9555  -13.8079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0927  -11.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3753  -10.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8033  -10.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5207  -11.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7962  -10.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6648  -11.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3683  -10.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9473  -10.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2368  -11.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5194  -10.9569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0891  -10.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8034  -11.3343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9404  -10.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6508   -9.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2229   -9.7160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2159   -8.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4984   -8.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9264   -8.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4914   -7.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7880   -8.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5188  -12.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8059  -12.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8070  -13.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5216  -13.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2350  -13.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2339  -12.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9288   -7.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6036   -7.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2856   -6.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4579   -6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1938   -7.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7152   -5.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2718   -4.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4441   -4.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0146   -5.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3582  -17.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 47 48  1  0  0  0  0
  1  2  1  0  0  0  0
 47 49  1  0  0  0  0
  2  3  2  0  0  0  0
 46 50  1  0  0  0  0
 10 28  1  0  0  0  0
 46 51  2  0  0  0  0
  3  4  1  0  0  0  0
 50 52  1  0  0  0  0
 28 29  1  0  0  0  0
 52 53  1  0  0  0  0
  4  5  2  0  0  0  0
 53 54  1  0  0  0  0
 28 30  2  0  0  0  0
 11 55  1  0  0  0  0
  5  6  1  0  0  0  0
 55 56  1  0  0  0  0
 54 56  1  0  0  0  0
 29 31  1  0  0  0  0
 52 57  1  0  0  0  0
 29 32  1  0  0  0  0
 57 58  2  0  0  0  0
 11 12  1  0  0  0  0
 57 59  1  0  0  0  0
 27 33  2  0  0  0  0
 59 60  1  0  0  0  0
 33 34  1  0  0  0  0
 60 61  1  0  0  0  0
 34 35  2  0  0  0  0
 60 62  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 61 63  2  0  0  0  0
 37 27  1  0  0  0  0
 61 64  1  0  0  0  0
 14 15  1  0  0  0  0
 19 38  1  0  0  0  0
 38  9  1  0  0  0  0
 12 13  2  0  0  0  0
 15 39  1  0  0  0  0
 14 16  2  0  0  0  0
 12 25  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 10 11  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
 14 40  1  0  0  0  0
 32 65  1  0  0  0  0
 23 25  1  0  0  0  0
 39 41  1  0  0  0  0
 22 26  2  0  0  0  0
 41 42  1  0  0  0  0
 24 27  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 65  1  0  0  0  0
 42 43  1  0  0  0  0
  6  1  2  0  0  0  0
 43 44  1  0  0  0  0
  6  7  1  0  0  0  0
 40 45  1  0  0  0  0
  7  8  1  0  0  0  0
 45 46  1  0  0  0  0
  8  9  2  0  0  0  0
 45 47  1  0  0  0  0
 62 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 71 75  2  0  0  0  0
 73 76  2  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 74 79  2  0  0  0  0
 35 80  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04894

> <SMILES>
CC(C)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CSSCC(NC1=O)C(=O)NC(CC1=CC2=CC=CC=C2N1)C(N)=O)NC(=O)C(N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)28-37-26-35-14-6-8-16-41(35)62-37)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-38(70)22-20-34)53(74)66-46(27-36-29-61-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,26,29,32,40,43-49,61-62,70H,10-11,18,23-25,27-28,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)

> <INCHI_KEY>
InChIKey=GAWXLRUZZFSQON-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
118.81987412749159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
1130.483013278

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C57H70N12O9S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[10-(4-aminobutyl)-4-{[1-carbamoyl-2-(1H-indol-2-yl)ethyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-3-phenylpropanamide

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
0.7573738633915171

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MASS>
1131.371

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.519251054718518

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.427821371235487

> <JCHEM_PKA_STRONGEST_BASIC>
10.261460337042891

> <JCHEM_POLAR_SURFACE_AREA>
350.64

> <JCHEM_REFRACTIVITY>
306.20410000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-[10-(4-aminobutyl)-4-{[1-carbamoyl-2-(1H-indol-2-yl)ethyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-7-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04894

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Vapreotide

> <SYNONYMS>
Vapreotida; Vapreotidum

> <BRANDS>
Octastatin; Sanvar; Sanvar IR

> <SALTS>
Vapreotide acetate

$$$$


definition_checksum: 33d0c817cb6efe4eeb12ed06ce106026
format: sdf
definition:
  Mrv0541 02231218002D          

 18 19  0  0  1  0            999 V2000
    3.7935    1.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9205    0.7202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3330    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  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>
DB04896

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1

> <INCHI_KEY>
InChIKey=GJJFMKBJSRMPLA-HIFRSBDPSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.027975637873595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
246.173213336

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.421706622999999

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
246.348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.827548067218556

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
73.80950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
milnacipran

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04896

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Milnacipran

> <SYNONYMS>
Milnacipranum

> <BRANDS>
Dalcipran ; Ixel; Savella ; Toledomin

> <SALTS>
Milnacipran Hydrochloride 

$$$$


definition_checksum: 51b995785c484e4c65955d90aa898c92
format: sdf
definition:
  Mrv0541 02231218002D          

 34 36  0  0  1  0            999 V2000
    6.6001   -2.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051   -1.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -4.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -3.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906    5.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -1.8339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -3.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906    0.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    4.3256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906    4.3256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -3.2629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3626   -4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -5.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -1.0370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6001   -5.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906   -0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906    1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051    3.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
 12  7  1  1  0  0  0
  7 23  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 34  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  1  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04898

> <SMILES>
CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCC1=CC=C(C=C1)C(\N)=N\O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1

> <INCHI_KEY>
InChIKey=ZXIBCJHYVWYIKI-PZJWPPBQSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.148328970556044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
473.263819255

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H35N5O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{[(1R)-1-cyclohexyl-2-[(2S)-2-[({4-[(Z)-N'-hydroxycarbamimidoyl]phenyl}methyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]amino}acetate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.8693069373333331

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
473.5652

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.13038811042912

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.63863186879247

> <JCHEM_PKA_STRONGEST_BASIC>
5.47950494930864

> <JCHEM_POLAR_SURFACE_AREA>
146.35000000000002

> <JCHEM_REFRACTIVITY>
126.56619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ximelagatran

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04898

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Ximelagatran

$$$$


definition_checksum: 11898cf34dd1c6d0e281ca862a70d040
format: sdf
definition:
  Mrv0541 03241314462D          

 30 31  0  0  0  0            999 V2000
    6.0696    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5810    0.8617    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5810   -0.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -3.0643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3675   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4986   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0709   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7854   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134   -0.9134    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
  5  8  1  0  0  0  0
  4  9  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
 11 14  2  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  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
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 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
 25 29  2  0  0  0  0
 21 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04920

> <SMILES>
CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3

> <INCHI_KEY>
InChIKey=KPBZROQVTHLCDU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.123799281312515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
455.090242887

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23Cl2NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.089828297666668

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MASS>
456.316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.312958224208066

> <JCHEM_POLAR_SURFACE_AREA>
90.93

> <JCHEM_REFRACTIVITY>
113.9308

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04920

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clevidipine

> <SYNONYMS>
Clevidipine butyrate

> <BRANDS>
Cleviprex

$$$$


definition_checksum: 9f3e8b693101ad30cb13b50c4c6bad07
format: sdf
definition:
  Mrv0541 02231218012D          

 26 28  0  0  1  0            999 V2000
    3.1895   -4.2761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -4.2761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04930

> <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3

> <INCHI_KEY>
InChIKey=RLLPVAHGXHCWKJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.43070122486356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
390.07894992

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20Cl2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
5.696099242333333

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MASS>
391.288

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.086161405065632

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
114.28240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
permethrin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04930

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Permethrin

> <SYNONYMS>
3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropane carboxylic acid, (3-phenoxyphenyl) methyl ester

> <BRANDS>
Acticin; Elimite; Lyclear; Nix

$$$$


definition_checksum: 1475cce83a50f9e09bc424604da90135
format: sdf
definition:
  Mrv0541 02231218012D          

 27 29  0  0  0  0            999 V2000
    3.0791    3.9683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04938

> <SMILES>
OCCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-

> <INCHI_KEY>
InChIKey=LUMKNAVTFCDUIE-VHXPQNKSSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.96786878695811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
378.138657687

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H23ClO2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.560388660666667

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MASS>
378.891

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.10217309750228

> <JCHEM_PKA_STRONGEST_BASIC>
-2.754109487152501

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
121.68370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ospemifene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04938

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ospemifene

> <BRANDS>
Osphena

$$$$


definition_checksum: 0c61c4d23d946578f9a88fb28ff917a2
format: sdf
definition:
  Mrv0541 02231218012D          

 26 28  0  0  0  0            999 V2000
    5.9962    1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5605   -0.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413   -2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -0.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4155   -1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 26  1  0  0  0  0
  3 26  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04942

> <SMILES>
CC1(C)CCC(C)(C)C2=C1C=CC(NC(=O)C1=CC=C(C=C1)C(O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
InChIKey=MUTNCGKQJGXKEM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.16348533361369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
351.183443671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H25NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
5.349100168333335

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MASS>
351.4388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.458566925713676

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.693783000823111

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0306430501291635

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
104.37729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tamibarotene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04942

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tamibarotene

> <SYNONYMS>
Am 80; retinobenzoic acid

> <BRANDS>
Amnoid; Tamibaro

$$$$


definition_checksum: e4d0831d951faaa3055767e94ca0adc5
format: sdf
definition:
  Mrv0541 02231218022D          

 31 34  0  0  0  0            999 V2000
    1.6500   -4.7505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701    0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0847    1.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026    4.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -0.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -3.9255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -2.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264    1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754    2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7900    2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4318    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2390    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    4.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8919    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9443    4.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04946

> <SMILES>
COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3

> <INCHI_KEY>
InChIKey=XMXHEBAFVSFQEX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.50926382745109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
426.195485567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H27FN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
3.221352625333332

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
426.4806

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.142179924853696

> <JCHEM_PKA_STRONGEST_BASIC>
7.905920417017748

> <JCHEM_POLAR_SURFACE_AREA>
64.80000000000001

> <JCHEM_REFRACTIVITY>
116.64550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iloperidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04946

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iloperidone

> <BRANDS>
Fanapt 

$$$$


definition_checksum: 3e574f6d02e50ccd99376372091c575f
format: sdf
definition:
  Mrv0541 02231218022D          

 16 17  0  0  1  0            999 V2000
    4.5080   -0.8410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    1.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    1.7065    0.0000 N   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
    3.7935    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8410    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
    2.3645   -1.2535    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   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 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>
DB04948

> <SMILES>
CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)

> <INCHI_KEY>
InChIKey=KSMAGQUYOIHWFS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.111456986145203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
258.03266843

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12Cl2N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.663057541333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
259.132

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.667410695432359

> <JCHEM_POLAR_SURFACE_AREA>
33.62

> <JCHEM_REFRACTIVITY>
64.41300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lofexidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04948

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lofexidine

> <SYNONYMS>
2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline; Lofexidina; Lofexidinum

> <BRANDS>
Britlofex

> <SALTS>
Lofexidine hydrochloride

$$$$


definition_checksum: 74e9b07f8a80ead4f07a36683ccad385
format: sdf
definition:
  Mrv0541 02231218032D          

 22 23  0  0  0  0            999 V2000
    4.2365   -4.7439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.7439    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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 16 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>
DB04953

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)

> <INCHI_KEY>
InChIKey=PCOBBVZJEWWZFR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.96538786035255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
303.13830504

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18FN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-(2-amino-4-{[(4-fluorophenyl)methyl]amino}phenyl)carbamate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.698082501

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
303.3314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.604796000020645

> <JCHEM_PKA_STRONGEST_BASIC>
3.989724701450345

> <JCHEM_POLAR_SURFACE_AREA>
76.38

> <JCHEM_REFRACTIVITY>
87.0164

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
retigabine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04953

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ezogabine

> <SYNONYMS>
EZG; Retigabine; RTG

> <BRANDS>
Potiga 

$$$$


definition_checksum: bb030e203fb78538691900b88fb53759
format: sdf
definition:
  Mrv0541 02231218032D          

 24 26  0  0  0  0            999 V2000
    3.7709   -2.2345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5649    1.8504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    0.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698    1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8791    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -0.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694    1.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9647    1.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508    3.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   -3.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -1.8473    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 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 17 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04967

> <SMILES>
CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3

> <INCHI_KEY>
InChIKey=FBQPGGIHOFZRGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.600377716600136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
340.16093409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[2-(diethylamino)ethyl]amino}-4-methyl-9H-thioxanthen-9-one

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
5.0165624493333345

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
340.482

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.841315559332447

> <JCHEM_PKA_STRONGEST_BASIC>
8.69395226253895

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
106.01090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lucanthone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04967

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lucanthone

> <SYNONYMS>
1-((2-(Diethylamino)ethyl)amino)-4-methylthioxanthen-9-one; 1-{[2-(diethylamino)ethyl]amino}-4-methylthioxanthen-9-one; 1-diethylaminoethylethylamino-4-methyl-thioxanthenone; Lucanthonum; Lucantona

> <SALTS>
Lucanthone hydrochloride

$$$$


definition_checksum: a84ace07ae70b95ac2989a3a314eb282
format: sdf
definition:
  Mrv0541 02231218042D          

 34 37  0  0  1  0            999 V2000
    6.3499    0.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -0.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508   -0.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354    2.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454   -2.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.4430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7774   -0.3821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    0.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4920   -0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -0.7946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2064   -0.3821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6354   -0.3821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9782   -0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354    0.4430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2435   -0.9324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9209    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092   -1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217   -2.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017   -1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6653   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7037   -2.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    1.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -1.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    1.5036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  2 15  2  0  0  0  0
 21  3  1  1  0  0  0
  3 27  1  0  0  0  0
 20  4  1  1  0  0  0
  5 25  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  6  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  6  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 34  1  1  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  6  0  0  0
 13 22  1  1  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05013

> <SMILES>
OCC1=C[C@]2([H])C(=O)[C@]3(C=C(C)[C@H](OC(=O)C(\C)=C/C)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@]1([H])C(C)(C)[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1

> <INCHI_KEY>
InChIKey=VDJHFHXMUKFKET-WDUFCVPESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
430.23553882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H34O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.505605261

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
430.5339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.444218810904726

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.091182222993204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7637287828251944

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
117.85669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05013

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ingenol Mebutate

> <BRANDS>
Picato; Picato gel

$$$$


name: [NO NAME]
definition_checksum: 81d6f5a5853c124c0b28c6f650a0cec8
format: sdf
definition:
[NO NAME]
  Mrv0541 04211211512D          
Created with ChemWriter - http://chemwriter.com
 29 32  0  0  1  0            999 V2000
    7.5678   -0.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533   -3.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7657   -3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3054   -3.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389   -0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533   -0.6130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8876    3.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533   -1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 27  1  0  0  0  0
  3 29  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 24  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 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 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05039

> <SMILES>
CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1

> <INCHI_KEY>
InChIKey=QZZUEBNBZAPZLX-QFIPXVFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.9630925896976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
392.209992772

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H28N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.2633259742508973

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
392.4907

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.057652997721714

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.51088627371488

> <JCHEM_PKA_STRONGEST_BASIC>
9.713040028275149

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
118.10239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indacaterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05039

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Indacaterol

> <BRANDS>
Arcapta ; Hirobriz; Onbrez; Onbrize 

> <SALTS>
Indacaterol Maleate

$$$$


definition_checksum: d7cf859ed2fe98976ed9996337a81b47
format: sdf
definition:
  Mrv0541 08301318242D          

 55 63  0  0  1  0            999 V2000
   12.6124   -3.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839   -0.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563   -2.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694    1.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839   -2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919   -3.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128   -0.8670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2128   -2.5171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9273   -2.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273   -1.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6418   -0.8670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6418   -2.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3562   -2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3562   -1.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839    3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128    3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128    1.3869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9273    1.7994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550    3.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6405    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3307   -1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8003   -0.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6253   -0.1526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6253    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6295    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9890   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8326    1.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6418   -3.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273   -0.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8801    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3091   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3091    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0235    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946    1.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1657    1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3091    2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8801   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
  6 16  1  0  0  0  0
  5  6  1  0  0  0  0
 15  5  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  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
 23 28  1  0  0  0  0
 29 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 36  1  1  0  0  0
 36 37  1  0  0  0  0
 15 38  1  1  0  0  0
 39 38  1  0  0  0  0
 30 39  1  6  0  0  0
 30 40  1  1  0  0  0
 37 40  1  0  0  0  0
 22 41  1  0  0  0  0
 40 42  2  0  0  0  0
 20 43  1  6  0  0  0
 18 44  1  6  0  0  0
 55 45  1  0  0  0  0
 47 54  2  0  0  0  0
 54 45  1  0  0  0  0
 45 48  2  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 46 49  2  0  0  0  0
 49 50  1  0  0  0  0
 46 51  1  0  0  0  0
 47 52  1  0  0  0  0
 51 53  1  0  0  0  0
 19 54  1  1  0  0  0
 21 55  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05109

> <SMILES>
[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31

> <INCHI_IDENTIFIER>
InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1

> <INCHI_KEY>
InChIKey=PKVRCIRHQMSYJX-AIFWHQITSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
77.71850787416871

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
761.261829923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H43N3O11S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
3.9873105634094035

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
761.837

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.061327741109995

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.271279942189075

> <JCHEM_PKA_STRONGEST_BASIC>
7.661596208839099

> <JCHEM_POLAR_SURFACE_AREA>
168.72

> <JCHEM_REFRACTIVITY>
196.921

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
yondelis

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05109

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Trabectedin

> <SYNONYMS>
Ecteinascidin 743

> <BRANDS>
Yondelis

$$$$


definition_checksum: dc007fe08f28001c748cbc323558320f
format: sdf
definition:
  Mrv0541 02231218072D          

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

> <DATABASE_ID>
DB05245

> <SMILES>
[Ag+].NC1=CC=C(C=C1)S(=O)(=O)[N-]C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N4O2S.Ag/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1

> <INCHI_KEY>
InChIKey=UEJSSZHHYBHCEL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.09585918328235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
355.949714262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9AgN4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
silver(1+) ion 4-{[(pyrimidin-2-yl)azanidyl]sulfonyl}aniline

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.38726080800000007

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
357.137

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.989915444982717

> <JCHEM_PKA_STRONGEST_BASIC>
2.013677898293487

> <JCHEM_POLAR_SURFACE_AREA>
95.17

> <JCHEM_REFRACTIVITY>
63.40090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
silver(1+) 4-(pyrimidin-2-ylazanidylsulfonyl)aniline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05245

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Silver sulfadiazine

> <SYNONYMS>
Silvadene; Silver sulfadiazinate; Silver sulphadiazine

> <BRANDS>
Dermazin; Flamazine; Silvadene; Silverol; SSD; Thermazene

$$$$


definition_checksum: a787a0ea30d5e98647e2bf9ba588376a
format: sdf
definition:
  Mrv0541 02231218072D          

 15 16  0  0  1  0            999 V2000
    3.7445   -0.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    2.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.9748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 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>
DB05246

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3

> <INCHI_KEY>
InChIKey=AJXPJJZHWIXJCJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.402691009975545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
203.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dimethyl-3-phenylpyrrolidine-2,5-dione

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.4630090576666663

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
203.2371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.0270705097855

> <JCHEM_PKA_STRONGEST_BASIC>
-7.236744369121764

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
56.348600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methsuximide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05246

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methsuximide

> <SYNONYMS>
Mesuximida; Mesuximidum

$$$$


definition_checksum: 895d4fb39fb7631da618f7b77e0e9778
format: sdf
definition:
  Mrv0541 02231218072D          

 13  9  0  0  0  0            999 V2000
    3.5872    0.4125    0.0000 Ga  0  1  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5079    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0790    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4290    4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7934    3.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7144    3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
M  CHG  8   1   3   2  -1   3  -1   4  -1   5  -1   6  -1   7  -1  11   1
M  CHG  2  12   1  13   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05260

> <SMILES>
[Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/Ga.3NO3/c;3*2-1(3)4/q+3;3*-1

> <INCHI_KEY>
InChIKey=CHPZKNULDCNCBW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.239762129889275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
254.889034525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
GaN3O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gallium(3+) ion tris(nitrooxidane)

> <JCHEM_LOGP>
0.02841376366666668

> <JCHEM_MASS>
255.738

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.399990368988571

> <JCHEM_PKA_STRONGEST_BASIC>
-6.054117228555776

> <JCHEM_POLAR_SURFACE_AREA>
68.88

> <JCHEM_REFRACTIVITY>
9.8534

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
gallium(3+) ion tris(nitrooxidane)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05260

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gallium nitrate

> <BRANDS>
Ganite

$$$$


name: 65781
definition_checksum: 166b9bbe6f60b6bc41a2d0b9e0830230
format: sdf
definition:
65781
  Mrv0541 02231218072D          

 27 29  0  0  1  0            999 V2000
    5.3063    2.0741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -2.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -3.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031    2.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    2.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -1.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8673   -0.4581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1298   -1.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1298   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505   -2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -2.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470   -0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826    0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7729    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727   -1.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
  9 18  1  1  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05265

> <SMILES>
[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=IWCWQNVIUXZOMJ-MISYRCLQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.27424888871326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
380.165744696

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-6-sulfo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
4.929671444666667

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MASS>
380.498

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8910622691475085

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4779680286063401

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
100.06649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05265

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ecabet

> <BRANDS>
Gastrom

> <SALTS>
Ecabet sodium

$$$$


definition_checksum: ba3dfbd7c71071dd0669e39456099b5c
format: sdf
definition:
  Mrv0541 02231218072D          

 17 18  0  0  0  0            999 V2000
    4.9232   -0.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05266

> <SMILES>
CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3

> <INCHI_KEY>
InChIKey=ZJVFLBOZORBYFE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.31048727736632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
230.141913208

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.679244931333334

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
230.3055

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.124110910397867

> <JCHEM_PKA_STRONGEST_BASIC>
1.855180020373627

> <JCHEM_POLAR_SURFACE_AREA>
34.370000000000005

> <JCHEM_REFRACTIVITY>
79.375

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-isopropylpyrazolo[1,5-a]pyridin-3-yl}-2-methylpropan-1-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05266

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ibudilast

> <SYNONYMS>
Ibudilast; Ibudilastum

$$$$


definition_checksum: 19058a2dd738989f283959ca4af8ca11
format: sdf
definition:
  Mrv0541 02231218072D          

 22 24  0  0  1  0            999 V2000
    2.8695   -0.8820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9707   -2.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277   -0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05271

> <SMILES>
CCCN(CCC1=CC=CS1)C1CCC2=C(C1)C=CC=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3

> <INCHI_KEY>
InChIKey=KFQYTPMOWPVWEJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.168495181997045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
315.165685117

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{propyl[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.339127959580304

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
315.473

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.030945770102814

> <JCHEM_PKA_STRONGEST_BASIC>
10.973755525312706

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
94.55790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rotigotine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05271

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rotigotine

> <BRANDS>
Neupro

> <SALTS>
Rotigotine hydrochloride

$$$$


definition_checksum: c2dd9535af5db22ad9cdbc6d4878b89a
format: sdf
definition:
  Mrv0541 05081314522D          

 30 33  0  0  0  0            999 V2000
    5.7209   -2.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209   -3.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -1.6465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535   -2.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -4.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -3.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -2.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604   -1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -4.1209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -4.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5767   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535   -3.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -4.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5767   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -4.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -5.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604   -2.4744    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -3.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -2.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3023    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -4.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   -4.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -2.8930    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  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
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 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 13 20  1  0  0  0  0
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 17 23  2  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
 19 28  1  0  0  0  0
 20 27  1  0  0  0  0
 22 26  1  0  0  0  0
 24 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05294

> <SMILES>
COC1=C(OCC2CCN(C)CC2)C=C2N=CN=C(NC3=C(F)C=C(Br)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)

> <INCHI_KEY>
InChIKey=UHTHHESEBZOYNR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.10043522424327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
474.106666884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24BrFN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.542964749666666

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
475.354

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.799445865197029

> <JCHEM_PKA_STRONGEST_BASIC>
9.12785103934611

> <JCHEM_POLAR_SURFACE_AREA>
59.510000000000005

> <JCHEM_REFRACTIVITY>
118.63489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vandetanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05294

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vandetanib

> <SYNONYMS>
4-quinazolinamine, N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-; N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazolinamine; N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

> <BRANDS>
Caprelsa ; Zactima ; Zictifa 

$$$$


definition_checksum: 7843c1ed46a6773774318191fc5ee3ab
format: sdf
definition:
  Mrv0541 02231218082D          

 15  9  0  0  0  0            999 V2000
    0.7145    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.1251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.1251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5376    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5080    4.5376    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4751    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
 14 15  2  0  0  0  0
M  CHG  4   5  -1   6  -1   7  -1   8  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05389

> <SMILES>
O.O=O.[O-][Cl]=O.[O-][Cl]=O.[O-][Cl]=O.[O-][Cl]=O

> <INCHI_IDENTIFIER>
InChI=1S/4ClHO2.O2.H2O/c4*2-1-3;1-2;/h4*(H,2,3);;1H2/p-4

> <INCHI_KEY>
InChIKey=VOWOEBADKMXUBU-UHFFFAOYSA-J

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.912824005288493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
317.835121734

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_FORMULA>
Cl4H2O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxidanone hydrate tetrachlorite

> <JCHEM_LOGP>
0.17957803266666666

> <JCHEM_MASS>
319.821

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.5703538868541544

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
9.0221

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
oxygen hydrate tetrachlorite

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05389

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
WF10

$$$$


definition_checksum: c405ea5df5019e659144f544a912baa6
format: sdf
definition:
  Mrv0541 02231218132D          

 51 55  0  0  1  0            999 V2000
    7.2607    0.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6197    0.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -2.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2139    3.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
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 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 43  1  0  0  0  0
 36 38  1  0  0  0  0
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 39 42  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05521

> <SMILES>
[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1

> <INCHI_KEY>
InChIKey=BBAWEDCPNXPBQM-GDEBMMAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
74.36952961559653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
679.405732463

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H53N7O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(1S,3aR,6aS)-2-[(2S)-2-[(2S)-2-cyclohexyl-2-(pyrazin-2-ylformamido)acetamido]-3,3-dimethylbutanoyl]-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-N-cyclopropyl-2-oxohexanamide

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.580292300333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MASS>
679.8493

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.38745817101361

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.857239072699072

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6902823851666152

> <JCHEM_POLAR_SURFACE_AREA>
179.55999999999995

> <JCHEM_REFRACTIVITY>
180.04029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(1S,3aR,6aS)-2-[(2S)-2-[(2S)-2-cyclohexyl-2-(pyrazin-2-ylformamido)acetamido]-3,3-dimethylbutanoyl]-hexahydro-1H-cyclopenta[c]pyrrol-1-yl]formamido}-N-cyclopropyl-2-oxohexanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05521

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Telaprevir

> <BRANDS>
Incivek

$$$$


definition_checksum: 6a26ee0a6cf3927447978a47d14792b0
format: sdf
definition:
  Mrv0541 04191212182D          

 47 38  0  0  1  0            999 V2000
    5.9072  -16.0809    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.4955  -20.2786    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5916  -20.2786    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.2470  -17.8073    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    5.2470  -18.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325  -17.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325  -19.0448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8180  -17.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8180  -18.6323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4531  -18.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326  -19.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181  -20.2823    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2470  -20.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036  -17.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1036  -16.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891  -17.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746  -17.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012  -19.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012  -18.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639  -17.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808  -17.8073    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    6.6808  -18.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953  -17.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953  -19.0448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1098  -17.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1098  -18.6323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4748  -18.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952  -19.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097  -20.2823    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6808  -20.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242  -17.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8242  -16.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387  -17.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532  -17.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266  -19.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266  -18.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482  -16.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796  -16.9872    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1658  -21.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734  -22.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658  -22.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520  -21.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596  -22.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520  -22.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995  -21.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071  -22.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995  -22.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
  4 10  1  0  0  0  0
  9 10  1  1  0  0  0
  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  1  0  0  0
  8 19  1  6  0  0  0
  4 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 21 27  1  0  0  0  0
 26 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 35  1  6  0  0  0
 25 36  1  1  0  0  0
 21 20  1  0  0  0  0
  4 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  CHG  6   1   1   2   1   3   1  12  -1  29  -1  38  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05630

> <SMILES>
O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[H][C@@]1(O[Sb]2(O)(O[Sb]34([O-])O[C@@H](C([O-])=O)[C@@]([H])(O3)[C@]([H])(O4)[C@H](O)CO)O[C@@H](C([O-])=O)[C@@]1([H])O2)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/2C6H9O7.3Na.10H2O.2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;10*1H2;;;;/q2*-3;3*+1;;;;;;;;;;;;-1;+3;+4/p-3/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;/m11................./s1

> <INCHI_KEY>
InChIKey=YQDGWZZYGYKDLR-UZVLBLASSA-K

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
39.77868957221342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
905.918601405

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H35Na3O26Sb2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium (3R,4S,5R)-1-{[(3R,4S,5R)-3-carboxylato-5-[(1R)-1,2-dihydroxyethyl]-1-oxido-2,6,7-trioxa-1$l^{5}-stibabicyclo[2.2.1]heptan-1-yl]oxy}-5-[(1R)-1,2-dihydroxyethyl]-1-hydroxy-2,6,7-trioxa-1$l^{5}-stibabicyclo[2.2.1]heptane-3-carboxylate nonahydrate

> <JCHEM_LOGP>
-3.4261999999999997

> <JCHEM_MASS>
907.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9592532500968143

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2899140079065985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9728747248244423

> <JCHEM_POLAR_SURFACE_AREA>
269.0799999999999

> <JCHEM_REFRACTIVITY>
96.2875

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
trisodium (3R,4S,5R)-1-{[(3R,4S,5R)-3-carboxylato-5-[(1R)-1,2-dihydroxyethyl]-1-oxido-2,6,7-trioxa-1$l^{5}-stibabicyclo[2.2.1]heptan-1-yl]oxy}-5-[(1R)-1,2-dihydroxyethyl]-1-hydroxy-2,6,7-trioxa-1$l^{5}-stibabicyclo[2.2.1]heptane-3-carboxylate nonahydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05630

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sodium stibogluconate

> <BRANDS>
Pentostam

$$$$


definition_checksum: a20cc1b1fb4f182613e0568838f0673d
format: sdf
definition:
  Mrv0541 08161315182D          

 29 33  0  0  1  0            999 V2000
   12.5273   -9.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5273  -10.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2417  -10.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9563  -10.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9563   -9.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2417   -9.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707  -10.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3851  -10.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3851   -9.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6707   -9.1046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3851   -7.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707   -8.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8128  -10.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9563   -8.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707   -9.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3851   -8.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0996   -7.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0996   -9.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8843   -8.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0996   -8.2796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0996   -9.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8843   -9.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692   -8.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1393   -7.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5873   -6.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9463   -7.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8423   -5.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6494   -5.6709    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
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 21  1  0  0  0  0
 20 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  1  0  0  0
  5 14  1  1  0  0  0
 10 15  1  6  0  0  0
  9 16  1  1  0  0  0
 20 17  1  1  0  0  0
 21 18  1  6  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05812

> <SMILES>
[H][C@@]12CC=C(C3=CC=CN=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=GZOSMCIZMLWJML-VJLLXTKPSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.04399900058658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
349.240564619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H31NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-5-ol

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
3.965292910666668

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
349.509

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505501876

> <JCHEM_PKA_STRONGEST_BASIC>
4.8100355598371225

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
107.30239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abiraterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05812

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Abiraterone

> <BRANDS>
Zytiga 

$$$$


definition_checksum: 4fa04a15f3a8903fd6f4ddd3c2a2e8e1
format: sdf
definition:
  Mrv0541 02231218142D          

 31 35  0  0  0  0            999 V2000
    1.6500   -0.3414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -4.9670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145    3.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430    1.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -1.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628    3.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493    4.6672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992    2.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652    4.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479    3.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -3.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -3.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -4.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 31  1  0  0  0  0
  3 24  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06144

> <SMILES>
FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)

> <INCHI_KEY>
InChIKey=GZKLJWGUPQBVJQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
47.17150851412664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
440.177917386

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H26ClFN4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]piperidin-1-yl}ethyl)imidazolidin-2-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.7738

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
440.941

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.358150699540666

> <JCHEM_PKA_STRONGEST_BASIC>
8.585054865216964

> <JCHEM_POLAR_SURFACE_AREA>
40.510000000000005

> <JCHEM_REFRACTIVITY>
131.7697

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sertindole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06144

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Sertindole

> <SYNONYMS>
Sertindol; Sertindolum

> <BRANDS>
Serdolect; Serlect

$$$$


definition_checksum: 0c0e39cb7ea126e1f6bc55efeb0855bd
format: sdf
definition:
  Mrv0541 02241214202D          

 16 17  0  0  0  0            999 V2000
   -1.5356    7.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    5.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.8678    0.0000 S   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  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 12 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06147

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)

> <INCHI_KEY>
InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.956081096495996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
255.013617927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9N3O2S2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.9750279313333333

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MASS>
255.317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.928461642797793

> <JCHEM_PKA_STRONGEST_BASIC>
2.0410297063103355

> <JCHEM_POLAR_SURFACE_AREA>
85.08

> <JCHEM_REFRACTIVITY>
62.272299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfathiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06147

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfathiazole

> <SYNONYMS>
2-Sulfanilamidothiazol; 2-Sulfanilamidothiazole; 2-Sulfonamidothiazole; N1-2-Thiazolylsulfanilamide; Sulfanilamidothiazole; Sulphathiazole

> <BRANDS>
Norsulfazolum; Sulfatiazol

> <SALTS>
Sulfathiazole sodium

$$$$


definition_checksum: bf3ef5444d3f8e484f10834a52969837
format: sdf
definition:
  Mrv0541 02231218142D          

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

> <DATABASE_ID>
DB06148

> <SMILES>
CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3

> <INCHI_KEY>
InChIKey=UEQUQVLFIPOEMF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.761848110730813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
264.16264865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8(13),9,11,16,18-hexaene

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.8311976519999993

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
264.3648

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.919772635335798

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
84.49870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8(13),9,11,16,18-hexaene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06148

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mianserin

> <SYNONYMS>
Mianserina; Mianserine; Mianserinum; Mianseryna

> <BRANDS>
Depnon; Lantanon; Lumin; Norval; Tolvon

> <SALTS>
Mianserin hydrochloride

$$$$


definition_checksum: c927e3d4aef74047ae20485f8cea8ad1
format: sdf
definition:
  Mrv0541 12101320452D          

 21 22  0  0  0  0            999 V2000
    0.7589    2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.6141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    0.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    0.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -0.4484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -0.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -0.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -2.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -3.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    2.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    3.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    0.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3 20  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06150

> <SMILES>
COC1=NC(OC)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

> <INCHI_KEY>
InChIKey=ZZORFUFYDOWNEF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.59705034803726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
310.073575646

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N4O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.2608333366666664

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
310.329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.905270599396808

> <JCHEM_PKA_STRONGEST_BASIC>
1.9538476663144784

> <JCHEM_POLAR_SURFACE_AREA>
116.43

> <JCHEM_REFRACTIVITY>
77.75430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfadimethoxine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06150

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfadimethoxine

> <SYNONYMS>
2,4-dimethoxy-6-sulfanilamido-1,3-diazine; Sulfadimethoxydiazine; Sulphadimethoxine

> <SALTS>
Sulfadimethoxine sodium

$$$$


definition_checksum: 3c00908d5b2c199513bd8542f48acc63
format: sdf
definition:
  Mrv0541 02231218142D          

 10  9  0  0  1  0            999 V2000
    2.8073   -0.9817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5217   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6651    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  6  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06151

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.3392752094222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
163.030313849

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-acetamido-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.7113127423333335

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
163.195

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.049469514329088

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.817578829469042

> <JCHEM_PKA_STRONGEST_BASIC>
-1.494491573735262

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
37.6674

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylcysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06151

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acetylcysteine

> <SYNONYMS>
N-acetylcysteine

> <BRANDS>
Acetadote; Fluimucil; Lysox; Mucolysin; Mucomyst; Parvolex

$$$$


definition_checksum: 4333fec1d22c6d611efa4cca11c80af6
format: sdf
definition:
  Mrv0541 02231218142D          

 30 33  0  0  0  0            999 V2000
    3.7293   -1.1447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9643   -0.8545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -3.6198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    2.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    2.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    1.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -0.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909    0.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    3.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    3.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    2.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609    1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709    0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820   -0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1797   -0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06155

> <SMILES>
CC1=C(N(N=C1C(=O)NN1CCCCC1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)

> <INCHI_KEY>
InChIKey=JZCPYUJPEARBJL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.96057719350162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
462.078094435

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21Cl3N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.907997435000002

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MASS>
463.787

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.421861716989987

> <JCHEM_PKA_STRONGEST_BASIC>
1.6813636475741176

> <JCHEM_POLAR_SURFACE_AREA>
50.160000000000004

> <JCHEM_REFRACTIVITY>
122.83080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rimonabant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06155

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rimonabant

> <BRANDS>
Acomplia; Rimoslim; Slimona; Zimulti

$$$$


definition_checksum: 83b89cb08d3d995477225b3ee10adbfe
format: sdf
definition:
  Mrv0541 02231218152D          

 94100  0  0  1  0            999 V2000
    5.4315   -1.2112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3286   -4.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4249   -5.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3286   -3.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072   -8.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -7.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7577   -1.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431   -0.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8839    3.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4461    3.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6942    4.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3286    2.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431   -0.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750    7.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7577   -3.7632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6142   -0.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0833    5.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5817    9.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636   -7.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8532   -5.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 80  1  0  0  0  0
  1 87  1  0  0  0  0
  2 42  2  0  0  0  0
  3 43  2  0  0  0  0
  4 50  2  0  0  0  0
  5 55  1  0  0  0  0
  6 55  2  0  0  0  0
  7 59  1  0  0  0  0
  8 61  2  0  0  0  0
 68  9  1  6  0  0  0
 10 70  2  0  0  0  0
 11 73  2  0  0  0  0
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 13 77  2  0  0  0  0
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 15 35  1  0  0  0  0
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 16 50  1  0  0  0  0
 17 43  1  0  0  0  0
 48 17  1  1  0  0  0
 53 18  1  1  0  0  0
 18 61  1  0  0  0  0
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 64 22  1  6  0  0  0
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 26 76  1  0  0  0  0
 27 84  1  0  0  0  0
 27 91  2  0  0  0  0
 85 28  1  1  0  0  0
 29 90  1  0  0  0  0
 29 92  2  0  0  0  0
 30 91  1  0  0  0  0
 31 91  1  0  0  0  0
 32 92  1  0  0  0  0
 33 92  1  0  0  0  0
 34 35  1  0  0  0  0
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 38 40  1  0  0  0  0
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 47 52  2  0  0  0  0
 48 51  1  0  0  0  0
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 49 54  2  0  0  0  0
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 52 57  1  0  0  0  0
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 54 58  1  0  0  0  0
 56 60  1  0  0  0  0
 57 58  2  0  0  0  0
 61 64  1  0  0  0  0
 62 65  1  0  0  0  0
 62 70  1  0  0  0  0
 63 66  1  0  0  0  0
 63 74  1  0  0  0  0
 64 72  1  0  0  0  0
 65 69  1  0  0  0  0
 66 68  1  0  0  0  0
 67 68  1  0  0  0  0
 69 71  1  0  0  0  0
 72 80  1  0  0  0  0
 73 75  1  0  0  0  0
 75 78  1  0  0  0  0
 77 79  1  0  0  0  0
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 80 82  2  0  0  0  0
 81 84  1  0  0  0  0
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 83 85  1  0  0  0  0
 85 88  1  0  0  0  0
 86 87  2  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06196

> <SMILES>
[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38?,39-,40-,41-,42-,43?,44?,45?,46?/m0/s1

> <INCHI_KEY>
InChIKey=QURWXBZNHXJZBE-MCDGZUPGSA-N

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
137.0303565909005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_EXACT_MASS>
1303.660794719

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C59H89N19O13S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(3aS,7aS)-1-({2-[(2S)-2-[(2S)-2-(2-{[(4R)-1-[(1-{2-[(2R)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidin-2-yl)carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-(thiophen-2-yl)propanamido]-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}carbonyl)-octahydro-1H-indol-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-7.9869073593853

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
1304.522

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
11.894620898844824

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4622496858267664

> <JCHEM_PKA_STRONGEST_BASIC>
11.448995935260632

> <JCHEM_POLAR_SURFACE_AREA>
523.7199999999998

> <JCHEM_REFRACTIVITY>
332.91069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
icatibant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06196

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Icatibant

> <SYNONYMS>
HOE 140 

> <BRANDS>
Firazyr

> <SALTS>
Icatibant Acetate 

$$$$


definition_checksum: f16b0d11bc69d9af9fbf4a2ffb3bfd4d
format: sdf
definition:
  Mrv0541 02231218152D          

 17 18  0  0  0  0            999 V2000
    4.5079   -0.4567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    1.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    1.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    1.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  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>
DB06201

> <SMILES>
NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)

> <INCHI_KEY>
InChIKey=POGQSBRIGCQNEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.418634325132025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
238.066617308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8F2N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.2665976423333336

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
238.1935

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.688371337952763

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0802465135311228

> <JCHEM_POLAR_SURFACE_AREA>
73.8

> <JCHEM_REFRACTIVITY>
67.0702

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rufinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06201

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rufinamide

> <SYNONYMS>
RUF 331; Xilep 

> <BRANDS>
Banzel ; Inovelon

$$$$


definition_checksum: 5ac9217a1b6dd4ec2b7be1a192c80a8d
format: sdf
definition:
  Mrv0541 06171316382D          

 25 27  0  0  1  0            999 V2000
    7.0056   -7.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056   -8.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -8.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346   -8.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346   -7.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -6.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8635   -8.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8635   -7.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   -6.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -8.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925   -8.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925   -7.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -6.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -5.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -5.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404   -8.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -9.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0093   -8.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -5.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3047   -5.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3046   -4.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5901   -4.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8633   -4.7065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8634   -5.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1402   -4.2890    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 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
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  3  0  0  0  0
  7 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 13 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
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06203

> <SMILES>
CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1

> <INCHI_KEY>
InChIKey=ZSBOMTDTBDDKMP-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.438047302197944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
339.169524941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)benzonitrile

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
1.1556401523333337

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
339.3916

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.465545779119951

> <JCHEM_POLAR_SURFACE_AREA>
93.66999999999999

> <JCHEM_REFRACTIVITY>
104.26319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alogliptin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06203

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Alogliptin

> <BRANDS>
Nesina 

> <SALTS>
Alogliptin Benzoate 

$$$$


definition_checksum: ba7fc0938486c53698946964cc0f98da
format: sdf
definition:
  Mrv0541 02231218152D          

 16 16  0  0  1  0            999 V2000
    1.6500   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 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>
DB06204

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1

> <INCHI_KEY>
InChIKey=KWTWDQCKEHXFFR-SMDDNHRTSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.584596110174566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
221.177964363

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H23NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
2.9585336273557528

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
221.3385

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27711538224564

> <JCHEM_PKA_STRONGEST_BASIC>
9.604633592123502

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
69.5588

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tapentadol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06204

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tapentadol

> <BRANDS>
Nucynta; Palexia; TAPAL 

> <SALTS>
Tapentadol Hydrochloride 

$$$$


definition_checksum: a1fe803a241cd04b5fe831fbff20fe99
format: sdf
definition:
  Mrv0541 02231218152D          

 35 37  0  0  1  0            999 V2000
    4.9205   -3.9640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -5.3930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -5.0910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2738    4.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466    2.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    3.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2102    3.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665    4.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
  4 25  1  0  0  0  0
  5 23  2  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
 21  9  1  1  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 19 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06207

> <SMILES>
C[C@H](CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=PNCPYILNMDWPEY-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.889097035561605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
495.234491142

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32F3N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-hydroxypropyl)-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indole-7-carboxamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.04673584

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
495.5345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.971479711334922

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.865218690119796

> <JCHEM_PKA_STRONGEST_BASIC>
9.658573569261543

> <JCHEM_POLAR_SURFACE_AREA>
97.05

> <JCHEM_REFRACTIVITY>
128.9196

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
silodosin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06207

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Silodosin

> <BRANDS>
Rapaflo; Rapilif; Silodyx ; Urief

$$$$


definition_checksum: 21b79942fd086f6e3ac55e31c77a80af
format: sdf
definition:
  Mrv0541 02231218152D          

 26 29  0  0  0  0            999 V2000
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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  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  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
  5 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06209

> <SMILES>
CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3

> <INCHI_KEY>
InChIKey=DTGLZDAWLRGWQN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.70041531954971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
373.114792406

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20FNO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.307205803333333

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MASS>
373.441

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.248824132235686

> <JCHEM_PKA_STRONGEST_BASIC>
5.484524782701251

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
96.81210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prasugrel

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06209

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Prasugrel

> <BRANDS>
Effient; Efient; Prasita

> <SALTS>
Prasugrel Hydrochloride 

$$$$


definition_checksum: fce42afe7db4a8d0db8c4bdfcac87b17
format: sdf
definition:
  Mrv0541 08061310402D          

 33 36  0  0  0  0            999 V2000
   13.4062    6.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6918    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6918    5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4062    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1207    5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1207    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9773    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2628    5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5484    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5484    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2628    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9773    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6918    3.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2628    2.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5484    2.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5484    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8809    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1359    0.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    0.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2158    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1665    1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9303    1.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3734   -0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0878   -0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3734   -1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0878   -1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8023   -1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8023   -0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3857   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5168   -1.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8352    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6321    4.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2477    3.9114    0.0000 O   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
  3  7  1  0  0  0  0
 12  7  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  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
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
 24 23  1  0  0  0  0
 23 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  2  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06210

> <SMILES>
CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22-

> <INCHI_KEY>
InChIKey=XDXWLKQMMKQXPV-QYQHSDTDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.64422283574644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
442.164105212

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H22N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-{2-[(4Z)-1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2-hydroxyphenyl)benzoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
6.026236312666667

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
442.4666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.106921714654124

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9870720333059055

> <JCHEM_PKA_STRONGEST_BASIC>
0.16911864589120562

> <JCHEM_POLAR_SURFACE_AREA>
114.59

> <JCHEM_REFRACTIVITY>
126.4827

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-{2-[(4Z)-1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]hydrazin-1-yl}-2-hydroxyphenyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06210

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Eltrombopag

> <BRANDS>
Promacta; Revolade

> <SALTS>
Eltrombopag Olamine

$$$$


