# compounds

name: 1434
definition_checksum: 1ae589de2bf9a95d70d5c8b869fdb580
format: sdf
definition:
1434
  Mrv0541 02231215292D          

 24 27  0  0  1  0            999 V2000
   14.7660   -9.2663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4807   -8.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7590  -10.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0583   -8.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7625   -8.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1954   -9.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0443  -10.5020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1884  -10.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3402   -9.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3331  -10.0831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0443  -11.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6183  -10.4915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3260  -11.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6149  -11.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9072  -10.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9072  -11.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1924  -10.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1924  -11.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743  -11.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7520  -10.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0372   -9.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3260  -10.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6112   -9.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4837   -8.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  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
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
  3 20  1  6  0  0  0
  7 21  1  1  0  0  0
 10 22  1  6  0  0  0
 12 23  1  1  0  0  0
  2 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01434

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1

> <INCHI_KEY>
InChIKey=JRIZOGLBRPZBLQ-QXUSFIETSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.542685631813868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
272.177630012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.628903883333334

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
272.382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.193369890948418

> <JCHEM_PKA_STRONGEST_BASIC>
-4.727366915285105

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
79.13239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-norandrostenedione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01434

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
19-norandrostenedione

$$$$


name: 1439
definition_checksum: c3c032e1de5ab5a6a1169c9fa769c41f
format: sdf
definition:
1439
  Mrv0541 02231215292D          

 25 27  0  0  1  0            999 V2000
    1.6971   -2.9440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  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  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01439

> <SMILES>
CCC(=O)N(C1CCN(CCC2=CC=CS2)CC1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3

> <INCHI_KEY>
InChIKey=SRARDYUHGVMEQI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.967321026331874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
356.192234218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-methyl-1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}-N-phenylpropanamide

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.207703480666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
356.525

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.070039089845496

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
104.89920000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylthiofentanyl

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01439

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
3-Methylthiofentanyl

> <SYNONYMS>
3-Methyl-thiofentanyl

$$$$


name: 1441
definition_checksum: e133cdde6d53b23b689e5a9ed4a2d57e
format: sdf
definition:
1441
  Mrv0541 02231215292D          

 20 21  0  0  0  0            999 V2000
    2.3645   -0.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    1.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139    2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    2.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 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>
DB01441

> <SMILES>
COC1=CC2=C(NC=C2CCN(C(C)C)C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3

> <INCHI_KEY>
InChIKey=DNBPMBJFRRVTSJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.05592036857571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
274.204513464

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H26N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(5-methoxy-1H-indol-3-yl)ethyl]bis(propan-2-yl)amine

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.691160474

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
274.4011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.440751467922038

> <JCHEM_PKA_STRONGEST_BASIC>
10.681735769785906

> <JCHEM_POLAR_SURFACE_AREA>
28.259999999999998

> <JCHEM_REFRACTIVITY>
85.24020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-MeO-DIPT

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01441

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
5-Methoxy-N,N-diisopropyltryptamine

$$$$


name: 1442
definition_checksum: 10eb85f2a763c5384d838c618eb20b2b
format: sdf
definition:
1442
  Mrv0541 02231215292D          

 15 16  0  0  1  0            999 V2000
    6.4461   -1.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 13  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 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01442

> <SMILES>
COC1=CC(CC(C)N)=CC2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3

> <INCHI_KEY>
InChIKey=YQYUWUKDEVZFDB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.382674520735193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
209.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propan-2-amine

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.2698126836666663

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
209.2417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.989800197717996

> <JCHEM_POLAR_SURFACE_AREA>
53.71

> <JCHEM_REFRACTIVITY>
55.935300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MMDA

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01442

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
MMDA

$$$$


name: 1444
definition_checksum: 2b272e45df317f2200e84b277c63ed84
format: sdf
definition:
1444
  Mrv0541 02231215292D          

 17 18  0  0  1  0            999 V2000
    5.2616   -0.1133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01444

> <SMILES>
CC(C=C(C1=CC=CS1)C1=CC=CS1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3

> <INCHI_KEY>
InChIKey=CANBGVXYBPOLRR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.455677096016956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
263.080240929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17NS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4,4-bis(thiophen-2-yl)but-3-en-2-yl]dimethylamine

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.200094604666667

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
263.421

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.66693976131667

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
86.67060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylthiambutene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01444

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dimethylthiambutene

$$$$


name: 1445
definition_checksum: 8158cc289a5222dbae3e67cb55b708f3
format: sdf
definition:
1445
  Mrv0541 02231215302D          

 15 16  0  0  0  0            999 V2000
    2.0930   -0.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    1.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01445

> <SMILES>
CN(C)CCC1=CNC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3

> <INCHI_KEY>
InChIKey=VTTONGPRPXSUTJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.290220670309544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
204.126263144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(dimethylamino)ethyl]-1H-indol-5-ol

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.2922694904624674

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
204.2682

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.218197203699578

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.232412171709068

> <JCHEM_PKA_STRONGEST_BASIC>
9.910793391467232

> <JCHEM_POLAR_SURFACE_AREA>
39.26

> <JCHEM_REFRACTIVITY>
62.423100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bufotenine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01445

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Bufotenine

$$$$


name: 1446
definition_checksum: 01e28010d17b9ab43b1072adbd2a7b4a
format: sdf
definition:
1446
  Mrv0541 02231215302D          

 13 14  0  0  1  0            999 V2000
    3.8597   -1.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.5859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01446

> <SMILES>
CC(N)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3

> <INCHI_KEY>
InChIKey=QSQQQURBVYWZKJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.189095967636252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
174.115698458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1H-indol-3-yl)propan-2-amine

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.9030124746666663

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
174.2423

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.13788304467716

> <JCHEM_PKA_STRONGEST_BASIC>
9.958785741724336

> <JCHEM_POLAR_SURFACE_AREA>
41.81

> <JCHEM_REFRACTIVITY>
54.79170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-methyltryptamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01446

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Alpha-methyltryptamine

> <SYNONYMS>
Indopan

$$$$


name: 1447
definition_checksum: cf9d74426dc70a43dff3db894fb8157b
format: sdf
definition:
1447
  Mrv0541 02231215302D          

 13 14  0  0  1  0            999 V2000
    2.3888    0.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  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  9  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01447

> <SMILES>
CC1N=C(N)OC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,11,12)

> <INCHI_KEY>
InChIKey=LJQBMYDFWFGESC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.916204545588208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
176.094963016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-amine

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.8787306556666665

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MASS>
176.2151

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.241014633931162

> <JCHEM_POLAR_SURFACE_AREA>
47.61

> <JCHEM_REFRACTIVITY>
50.16690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylaminorex

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01447

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
4-Methylaminorex

$$$$


name: 1450
definition_checksum: bff2b5e7e1cd7840475e08176a01bec1
format: sdf
definition:
1450
  Mrv0541 02231215302D          

 33 38  0  0  1  0            999 V2000
    4.3079   -1.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946   -1.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345    0.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -1.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    1.9889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    0.5599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7296   -0.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9672   -0.8690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1422   -0.8690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9672    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797   -0.1546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7296    1.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7380    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046   -0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345   -0.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3079    2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894   -0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345   -1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672   -2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5168    0.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716    0.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437   -1.5225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    0.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    1.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  8  2  1  6  0  0  0
  2 27  1  0  0  0  0
 18  3  1  1  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  1  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 31  1  1  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  1  0  0  0
 12 17  1  0  0  0  0
 12 33  1  6  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 29  1  0  0  0  0
 25 28  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01450

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1

> <INCHI_KEY>
InChIKey=BRTSNYPDACNMIP-FAWZKKEFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.49353945219326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
413.256608613

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H35NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6S,14R,15R,16R)-16-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.6628966289498353

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
413.5497

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.694643940235188

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.496405194295808

> <JCHEM_PKA_STRONGEST_BASIC>
11.86700948125331

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
115.55160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroetorphine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01450

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dihydroetorphine

$$$$


name: 1453
definition_checksum: d574a52a8dfa8a30ec2a025a4dc7df52
format: sdf
definition:
1453
  Mrv0541 02231215302D          

 26 28  0  0  1  0            999 V2000
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    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
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.9188    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
    5.6655    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    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
    2.0930   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  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>
DB01453

> <SMILES>
CCC(=O)N(C1CCN(CC(O)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3

> <INCHI_KEY>
InChIKey=JEFVHLMGRUJLET-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.711842255268564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
352.21507815

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.8965024013333327

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
352.4699

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.111603636748313

> <JCHEM_PKA_STRONGEST_BASIC>
8.279798628573786

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
104.69000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betahydroxyfentanyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01453

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Beta-hydroxyfentanyl

$$$$


name: 1454
definition_checksum: 1f5c6ffa56ada84c522c8f5fb35024b8
format: sdf
definition:
1454
  Mrv0541 02231215302D          

 14 15  0  0  1  0            999 V2000
    6.7171    0.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171   -0.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1986   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01454

> <SMILES>
CNC(C)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3

> <INCHI_KEY>
InChIKey=SHXWCVYOXRDMCX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.49311255736862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
193.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)amine

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.8600643429999997

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
193.2423

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.13837113850827

> <JCHEM_POLAR_SURFACE_AREA>
30.490000000000002

> <JCHEM_REFRACTIVITY>
54.246700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MDMA

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01454

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
3,4-Methylenedioxymethamphetamine

> <SYNONYMS>
MDMA

$$$$


name: 1459
definition_checksum: 506cb2d32d86def43d686f1a9cdd499b
format: sdf
definition:
1459
  Mrv0541 02231215302D          

 37 41  0  0  0  0            999 V2000
    5.1661   -2.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -4.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.6886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -3.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    2.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    2.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047    3.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -3.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642    2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    2.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537    3.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -3.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1308    2.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6868    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    4.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -4.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3009    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    4.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  3  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 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 17 21  2  0  0  0  0
 18 26  2  0  0  0  0
 18 28  1  0  0  0  0
 19 27  2  0  0  0  0
 19 29  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 30  1  0  0  0  0
 24 25  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01459

> <SMILES>
CCC(=O)N1C(=O)N(C2CCN(CCC(C#N)(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3

> <INCHI_KEY>
InChIKey=FLKWNFFCSSJANB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.57782805239998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
492.252526288

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H32N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(2-oxo-3-propanoyl-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2,2-diphenylbutanenitrile

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.794030338333334

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MASS>
492.6114

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.320154204728038

> <JCHEM_POLAR_SURFACE_AREA>
67.65

> <JCHEM_REFRACTIVITY>
155.25199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bezitramide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01459

> <DRUG_GROUPS>
experimental; illicit; withdrawn

> <GENERIC_NAME>
Bezitramide

> <BRANDS>
Burgodin 

$$$$


name: 1460
definition_checksum: 8317a2e5aff1ed8a8a05ab8e585e5460
format: sdf
definition:
1460
  Mrv0541 02231215302D          

 16 17  0  0  0  0            999 V2000
    5.1796    1.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433    2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01460

> <SMILES>
CCN(CC)CCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3

> <INCHI_KEY>
InChIKey=LSSUMOWDTKZHHT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.405885870075906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
216.16264865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl[2-(1H-indol-3-yl)ethyl]amine

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.0156816903333326

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MASS>
216.322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.16470262109799

> <JCHEM_PKA_STRONGEST_BASIC>
10.084544389605831

> <JCHEM_POLAR_SURFACE_AREA>
19.03

> <JCHEM_REFRACTIVITY>
69.9394

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyltryptamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01460

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Diethyltryptamine

$$$$


name: 1461
definition_checksum: fc485884a6a08636d190835c52b8d261
format: sdf
definition:
1461
  Mrv0541 02231215302D          

 24 25  0  0  0  0            999 V2000
    2.8876    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  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
 12 19  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  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>
DB01461

> <SMILES>
CCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3

> <INCHI_KEY>
InChIKey=RHUWRJWFHUKVED-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.513385974326795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
327.183443671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 2-ethoxy-2,2-diphenylacetate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.722020124666666

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
327.4174

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.417970119935502

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
95.77010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimenoxadol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01461

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dimenoxadol

$$$$


name: 1462
definition_checksum: 7cea874c673b43bb083ff584d73d28cc
format: sdf
definition:
1462
  Mrv0541 02231215302D          

 29 31  0  0  0  0            999 V2000
    8.2451   -2.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.7781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9391    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5449    1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139    3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4827   -3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 20  2  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01462

> <SMILES>
CCOC1=CC=C(CC2=NC3=C(C=CC(=C3)[N+]([O-])=O)N2CCN(CC)CC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3

> <INCHI_KEY>
InChIKey=PXDBZSCGSQSKST-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.61803325017047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
396.216140782

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{2-[(4-ethoxyphenyl)methyl]-5-nitro-1H-1,3-benzodiazol-1-yl}ethyl)diethylamine

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.311965925000001

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
396.4827

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.631274092225203

> <JCHEM_POLAR_SURFACE_AREA>
76.11000000000001

> <JCHEM_REFRACTIVITY>
115.08060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etonitazene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01462

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Etonitazene

$$$$


name: 1464
definition_checksum: 85ce34ab428b99878a73a9ff70c52e1d
format: sdf
definition:
1464
  Mrv0541 02231215302D          

 26 28  0  0  1  0            999 V2000
    2.8876    2.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636   -3.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    3.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.5232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -3.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -4.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -4.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    4.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    2.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    3.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01464

> <SMILES>
CCOC(=O)C1(CCN(CCOCC2CCCO2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO4/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19/h3-5,7-8,19H,2,6,9-17H2,1H3

> <INCHI_KEY>
InChIKey=NNCOZXNZFLUYGG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.232768207676926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
361.225308485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H31NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-[2-(oxolan-2-ylmethoxy)ethyl]-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.8274139159999994

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
361.4751

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.984128725172105

> <JCHEM_POLAR_SURFACE_AREA>
48.00000000000001

> <JCHEM_REFRACTIVITY>
101.78190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furethidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01464

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Furethidine

$$$$


name: 1465
definition_checksum: d1eca03e4a3f787f7e5bfa052b973139
format: sdf
definition:
1465
  Mrv0541 02231215302D          

 14 14  0  0  1  0            999 V2000
    2.3645    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    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   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1592    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
    3.7935   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01465

> <SMILES>
COC1=CC(CC(C)N)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3

> <INCHI_KEY>
InChIKey=LATVFYDIBMDBSY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.00063508472468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
195.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,5-dimethoxyphenyl)propan-2-amine

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.4889079503333333

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
195.2582

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.911428314497295

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
56.631600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethoxyamphetamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01465

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
2,5-Dimethoxyamphetamine

$$$$


name: 1467
definition_checksum: 76d570ba3e40ba87c8fdbae400547143
format: sdf
definition:
1467
  Mrv0541 02231215302D          

 16 16  0  0  1  0            999 V2000
    2.3645    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01467

> <SMILES>
CCC1=CC(OC)=C(CC(C)N)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3

> <INCHI_KEY>
InChIKey=HXJKWPGVENNMCC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.06945753116118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
223.157228921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.446898004666666

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MASS>
223.3113

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.93499400616065

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
66.2738

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01467

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
2,5-Dimethoxy-4-ethylamphetamine

$$$$


name: 1468
definition_checksum: f97047339211fd98ad75af8b7a890f1a
format: sdf
definition:
1468
  Mrv0541 02231215302D          

 18 19  0  0  1  0            999 V2000
    5.2616   -0.3195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -1.7065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2535    0.0000 N   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
    3.0791    0.0160    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
    3.7935    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    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
    3.7935   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    1.0081    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
    5.8137    0.2935    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
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01468

> <SMILES>
CCN(C)C(C)C=C(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3

> <INCHI_KEY>
InChIKey=MORSAEFGQPDBKM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.924141911694438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
277.095890993

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H19NS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4,4-bis(thiophen-2-yl)but-3-en-2-yl](ethyl)methylamine

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.556902559333333

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
277.448

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.942716438603346

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
91.41920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylmethylthiambutene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01468

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Ethylmethylthiambutene

$$$$


name: 1469
definition_checksum: d114c347e1d42b6ede40a7bf0fb594c3
format: sdf
definition:
1469
  Mrv0541 02231215302D          

 35 40  0  0  1  0            999 V2000
    5.0601   -1.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467   -1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959   -1.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -0.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    2.3593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -0.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7193   -0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901    0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784   -0.0774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0693    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318    0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601    2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872   -0.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2442    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -1.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692    2.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192   -0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0015   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0407   -2.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956   -0.9637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    0.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
 20  3  1  1  0  0  0
  4 27  1  0  0  0  0
  4 32  1  0  0  0  0
  5 32  2  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  6  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 35  1  6  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 30  1  0  0  0  0
 25 28  2  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01469

> <SMILES>
[H][C@]12OC3=C(OC(C)=O)C=CC4=C3C11CCN(C)C(C4)C11C[C@]([H])([C@](C)(O)CCC)C2(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20?,23+,24-,25?,26?,27?/m1/s1

> <INCHI_KEY>
InChIKey=LFYBMMHFJIAKFE-XRACTLHESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.1909656052118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
453.251523235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H35NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(14S,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11,16-tetraen-11-yl acetate

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
2.6579090620000008

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
453.5705

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.683273029209158

> <JCHEM_PKA_STRONGEST_BASIC>
8.970648930170508

> <JCHEM_POLAR_SURFACE_AREA>
68.23

> <JCHEM_REFRACTIVITY>
125.6657

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetorphine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01469

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Acetorphine

$$$$


name: 1470
definition_checksum: 2356dc8459805f929ad8ebc1abf0811b
format: sdf
definition:
1470
  Mrv0541 02231215302D          

 25 27  0  0  1  0            999 V2000
    1.6971   -2.9440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  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  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  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  1  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01470

> <SMILES>
CCC(=O)N(C1CCN(CC1)C(C)CC1=CC=CS1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3

> <INCHI_KEY>
InChIKey=YPOXDUYRRSUFFG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.260117450115764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
356.192234218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-{1-[1-(thiophen-2-yl)propan-2-yl]piperidin-4-yl}propanamide

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.144954946

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MASS>
356.525

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.983668666132255

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
104.90160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alphamethylthiofentanyl

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01470

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Alpha-methylthiofentanyl

$$$$


name: 1471
definition_checksum: ed7f3b367ceab769dd08fd3a15f2ab8a
format: sdf
definition:
1471
  Mrv0541 02231215302D          

 26 29  0  0  1  0            999 V2000
    7.5474    1.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987   -0.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0987    0.7597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3843   -0.4777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6698   -0.0653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8793    1.0111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9192   -0.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3843    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698    0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -1.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3606    0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -0.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -0.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415    0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  6  0  0  0
 14 15  1  0  0  0  0
 15 22  2  0  0  0  0
 17 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01471

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
InChIKey=IVFYLRMMHVYGJH-VLOLGRDOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.53930412277785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
316.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H32O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-2,9,14,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.933019062333334

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MASS>
316.4776

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.564040768992434

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280731514980953

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.61659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bolasterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01471

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Bolasterone

$$$$


name: 1472
definition_checksum: 23cbe0dea322fe26a078231ac07e8738
format: sdf
definition:
1472
  Mrv0541 02231215302D          

 12 12  0  0  1  0            999 V2000
    2.3645   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01472

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3

> <INCHI_KEY>
InChIKey=NEGYEDYHPHMHGK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.287188751333723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
165.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methoxyphenyl)propan-2-amine

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.646579216

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
165.2322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.041056864354553

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
50.168400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-methoxyamphetamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01472

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
4-Methoxyamphetamine

$$$$


name: 1473
definition_checksum: 7f7d1dadf8ea9de5ca36c80a0b5d4469
format: sdf
definition:
1473
  Mrv0541 02231215302D          

 19 20  0  0  1  0            999 V2000
    3.0573    0.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -1.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  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 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01473

> <SMILES>
CCC(=O)OC1(CCN(C)CC1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3

> <INCHI_KEY>
InChIKey=UVAZQQHAVMNMHE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.823248872769728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
261.172878985

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dimethyl-4-phenylpiperidin-4-yl propanoate

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.7774557059999987

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
261.3593

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.898816971383985

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
76.4094

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alphaprodine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01473

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Betaprodine

$$$$


name: 1475
definition_checksum: 70bc53a515564df472cc3e94d937aeba
format: sdf
definition:
1475
  Mrv0541 02231215302D          

 26 28  0  0  0  0            999 V2000
    1.6500    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  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 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01475

> <SMILES>
CCOC(=O)C(CCN1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3

> <INCHI_KEY>
InChIKey=LQGIXNQCOXNCRP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.32753805593448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.199093735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H27NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-(morpholin-4-yl)-2,2-diphenylbutanoate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.8446367999999995

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
353.4547

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.884555288641925

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
103.26430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dioxaphetyl butyrate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01475

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dioxaphetyl butyrate

$$$$


name: 1476
definition_checksum: 4e992814d3e6f3efcd961241675868de
format: sdf
definition:
1476
  Mrv0541 02231215302D          

 23 26  0  0  1  0            999 V2000
    1.6500   -0.7747    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1559   -1.7086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -1.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    2.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    0.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273    1.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757   -0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   -1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  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 13  2  0  0  0  0
  9 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01476

> <SMILES>
FC1=CC=CC=C1C12OCCN1CC(=O)NC1=C2C=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)

> <INCHI_KEY>
InChIKey=XDKCGKQHVBOOHC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.980830832416906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
376.022268554

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14BrFN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-bromo-2-(2-fluorophenyl)-3-oxa-6,9-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),11,13-trien-8-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.831294240666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
377.208

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.679915998605413

> <JCHEM_PKA_STRONGEST_BASIC>
2.220388963530057

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
89.27610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
haloxazolam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01476

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Haloxazolam

$$$$


name: 1477
definition_checksum: 3bdeb55e6f2992988abcdc5b9c0e9e27
format: sdf
definition:
1477
  Mrv0541 02231215312D          

 27 30  0  0  1  0            999 V2000
    0.0000    2.8384    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.9071    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    0.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    4.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3153    1.7965    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1720    2.2090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8864    1.7965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6009    2.2090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6487    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    1.7965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1720    3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    3.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.9715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4575    3.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    4.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    4.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    4.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    5.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    1.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    1.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    1.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
 16  3  1  6  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  1  0  0  0
  8 13  1  0  0  0  0
  8 26  1  6  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  1  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01477

> <SMILES>
[Br-].[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CC[N+](C)(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24NO3.BrH/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20;/h4-7,12-14,18,21H,8-10H2,1-3H3;1H/q+1;/p-1/t12-,13+,14-,18-,19-;/m0./s1

> <INCHI_KEY>
InChIKey=KIKLDWULAZATJG-YZZSNFJZSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.03204863509485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
393.093956286

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24BrNO3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.819385333471746

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MASS>
394.303

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.780093628209162

> <JCHEM_PKA_STRONGEST_BASIC>
-3.332387047021312

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
100.51830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01477

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Codeine methylbromide

$$$$


name: 1478
definition_checksum: e516952a6c604d72a9fb1c7c6cc0734f
format: sdf
definition:
1478
  Mrv0541 02231215312D          

 18 19  0  0  0  0            999 V2000
    3.7126    0.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01478

> <SMILES>
CCC(=O)OC1(CCN(C)CC1)C1=CC=CC=C1

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

> <INCHI_KEY>
InChIKey=BCQMRZRAWHNSBF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.035770201454586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
247.157228921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-phenylpiperidin-4-yl propanoate

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.2981321466666658

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
247.3327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.584369642220128

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
71.99300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MPPP

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01478

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
desmethylprodine

$$$$


name: 1480
definition_checksum: e5839124c53cc9c2857141868ef3659f
format: sdf
definition:
1480
  Mrv0541 02231215312D          

 31 37  0  0  1  0            999 V2000
    4.3078   -2.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -2.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9991   -2.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -2.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420    1.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295   -0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796   -0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3186   -2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    2.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4829    3.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313    3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476   -1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 30  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01480

> <SMILES>
COC12C=CC3(CC1C(C)(C)O)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3

> <INCHI_KEY>
InChIKey=VSKIOMHXEUHYSI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.92974941616777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
423.240958549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H33NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11,16-tetraen-11-ol

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.133945044526135

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
423.5445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.960924819301553

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.493318308348538

> <JCHEM_PKA_STRONGEST_BASIC>
12.395353896016251

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
119.33120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11,16-tetraen-11-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01480

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Cyprenorphine

$$$$


name: 1481
definition_checksum: d7b1d6ce57b7eaa9e471f228a04f95d3
format: sdf
definition:
1481
  Mrv0541 02231215312D          

 25 28  0  0  1  0            999 V2000
    7.1353    1.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3842   -0.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0985    0.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6697   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9191   -0.5356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3842    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    0.9588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8790   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -1.3948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3604    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    0.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -2.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  6  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  6  0  0  0
  7 13  1  0  0  0  0
  7 17  1  1  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  6  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01481

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=OKJCFMUGMSVJBG-ABEVXSGRSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.05784167128914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.4090811223333346

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
288.4244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.377705257051634

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883949950359319

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.69639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-testosterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01481

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Delta1-dihydrotestosterone

$$$$


name: 1483
definition_checksum: 2f442691edda8725619ab98b61a02733
format: sdf
definition:
1483
  Mrv0541 02231215312D          

 13 13  0  0  0  0            999 V2000
    1.6500    0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  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
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01483

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)

> <INCHI_KEY>
InChIKey=FTOAOBMCPZCFFF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.58663940013044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
184.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.7170948203333329

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
184.1925

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.15497437943283

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.48485175059001

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
44.25229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
barbital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01483

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Barbital

$$$$


name: 1484
definition_checksum: e7b345cab2b7b61e6084abd49f1284a8
format: sdf
definition:
1484
  Mrv0541 02231215312D          

 15 15  0  0  1  0            999 V2000
    3.7935   -2.3967    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    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   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1592    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
    3.7935   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01484

> <SMILES>
COC1=CC(Br)=C(OC)C=C1CC(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3

> <INCHI_KEY>
InChIKey=FXMWUTGUCAKGQL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.282172027734592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
273.036441408

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16BrNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.257660575666666

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
274.154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.90423213112654

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
64.2544

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01484

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
4-Bromo-2,5-dimethoxyamphetamine

$$$$


name: 1486
definition_checksum: e52cf1ede11224f24fab0ff362fa799f
format: sdf
definition:
1486
  Mrv0541 02231215312D          

 11 11  0  0  1  0            999 V2000
    1.6498    0.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.4908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0787    0.9033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3642   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  4  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01486

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1

> <INCHI_KEY>
InChIKey=DLNKOYKMWOXYQA-IONNQARKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.865695099370498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
151.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13NO

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.8852543346666666

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MASS>
151.2056

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.896164133633945

> <JCHEM_PKA_STRONGEST_BASIC>
9.370138989147625

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
44.9127

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cathine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01486

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Cathine

$$$$


name: 1487
definition_checksum: ddfbbda7021c6d467288e2d7c6499e50
format: sdf
definition:
1487
  Mrv0541 02231215312D          

 21 21  0  0  0  0            999 V2000
    1.6500   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 N   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
    3.9041   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -1.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -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
    4.5080    1.7284    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
    4.5080    2.5534    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
    1.6500   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  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 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01487

> <SMILES>
CCC(CC)(CNC(=O)CCCO)C1=CC(OC)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)

> <INCHI_KEY>
InChIKey=LMBMDLOSPKIWAP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.93461266486641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
293.199093735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H27NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.3893876959999996

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
293.4012

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.25275050081188

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.626393017868423

> <JCHEM_PKA_STRONGEST_BASIC>
-0.06236279882040463

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
84.42170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
embutramide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01487

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Embutramide

$$$$


name: 1488
definition_checksum: 134f482ebc1f509d0e4b5fa089466e9c
format: sdf
definition:
1488
  Mrv0541 02231215312D          

 14 15  0  0  0  0            999 V2000
    5.1796    1.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.3457    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01488

> <SMILES>
CN(C)CCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3

> <INCHI_KEY>
InChIKey=DMULVCHRPCFFGV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.317037319867836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
188.131348522

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(1H-indol-3-yl)ethyl]dimethylamine

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.3020657809999996

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
188.2688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.16497386926707

> <JCHEM_PKA_STRONGEST_BASIC>
9.547277133939458

> <JCHEM_POLAR_SURFACE_AREA>
19.03

> <JCHEM_REFRACTIVITY>
60.442200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyltryptamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01488

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dimethyltryptamine

$$$$


name: 1490
definition_checksum: c49abdd2e8ea6364d60d2a6654f43558
format: sdf
definition:
1490
  Mrv0541 02231215312D          

 12 13  0  0  1  0            999 V2000
    2.3888    0.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01490

> <SMILES>
NC1=NCC(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)

> <INCHI_KEY>
InChIKey=SYAKTDIEAPMBAL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.97139341763501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
162.079312952

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-4,5-dihydro-1,3-oxazol-2-amine

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.462155631

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
162.1885

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.475702892408744

> <JCHEM_PKA_STRONGEST_BASIC>
7.493234967205886

> <JCHEM_POLAR_SURFACE_AREA>
47.61

> <JCHEM_REFRACTIVITY>
45.74810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminorex

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01490

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Aminorex

$$$$


name: 1491
definition_checksum: 9d57ebe194ec6d2dec93fb2071597e1e
format: sdf
definition:
1491
  Mrv0541 02231215312D          

 26 28  0  0  1  0            999 V2000
    6.5270    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   -0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01491

> <SMILES>
CCC(=O)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3

> <INCHI_KEY>
InChIKey=SVDHSZFEQYXRDC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.56512813714387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
349.240564619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H31NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-diphenyl-6-(piperidin-1-yl)heptan-3-one

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.857537767

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MASS>
349.509

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.7736323294111

> <JCHEM_PKA_STRONGEST_BASIC>
9.296745264052856

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
109.41090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipipanone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01491

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dipipanone

$$$$


name: 1494
definition_checksum: 9046c5ee1fa5bb49e2bb81a8b8431f83
format: sdf
definition:
1494
  Mrv0541 02231215312D          

 15 13  0  0  0  0            999 V2000
    0.3572    0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.4290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    5.4278    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5864    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    5.0153    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8720    5.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    4.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    5.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    5.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01494

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H

> <INCHI_KEY>
InChIKey=ONAOIDNSINNZOA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.112893521461935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
280.998841062

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14Cl3NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trichloroethane-1,1-diol 2-(trimethylazaniumyl)acetate

> <JCHEM_LOGP>
-4.494183842471745

> <JCHEM_MASS>
282.549

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2595637800263866

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
52.8234

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
betaine chloral hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01494

> <DRUG_GROUPS>
illicit; withdrawn

> <GENERIC_NAME>
Chloral betaine

> <BRANDS>
Beta-ChIor

$$$$


name: 1495
definition_checksum: bacd5958103ab92a76899351e7e0d9c4
format: sdf
definition:
1495
  Mrv0541 02231215312D          

 28 27  0  0  1  0            999 V2000
    5.7656    6.9874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    8.4164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    7.2894    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.4937    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.9227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821    7.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    8.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    4.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    5.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560    3.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6886    2.9866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    4.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6886    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    3.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761    4.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1407    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5860    4.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6886    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    8.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    7.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  2  0  0  0  0
  8 25  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  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
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01495

> <SMILES>
OC(O)C(Cl)(Cl)Cl.OC(O)C(Cl)(Cl)Cl.CN1N(C(=O)C=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O.2C2H3Cl3O2/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10;2*3-2(4,5)1(6)7/h3-8H,1-2H3;2*1,6-7H

> <INCHI_KEY>
InChIKey=ATKXDQOHNICLQW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.406412298129755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
515.934687938

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18Cl6N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one; bis(2,2,2-trichloroethane-1,1-diol)

> <JCHEM_LOGP>
1.2189718436666666

> <JCHEM_MASS>
519.032

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.3706652076238215

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
56.41680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
antipyrine dichloral hydrate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01495

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dichloralphenazone

$$$$


name: 1496
definition_checksum: 99d2e2baf95933308aa9b7beb25371dd
format: sdf
definition:
1496
  Mrv0541 02231215312D          

 25 27  0  0  0  0            999 V2000
    5.1753   -2.6608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    0.5757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065    0.1576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    1.2468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -2.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -2.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609   -1.4233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    2.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710    0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    3.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01496

> <SMILES>
FC(F)(F)C1=CC=CC=C1C1=CC=C(CC2C(=O)NC(=S)NC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11F3N2O3S/c17-16(18,19)11-4-2-1-3-9(11)12-6-5-8(24-12)7-10-13(22)20-15(25)21-14(10)23/h1-6,10H,7H2,(H2,20,21,22,23,25)

> <INCHI_KEY>
InChIKey=DNZPLHRZXUJATK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.653519160575947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
368.044247533

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H11F3N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-sulfanylidene-5-({5-[2-(trifluoromethyl)phenyl]furan-2-yl}methyl)-1,3-diazinane-4,6-dione

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.0895995616666663

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
368.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.746302717482395

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4149047289588204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8423454592954536

> <JCHEM_POLAR_SURFACE_AREA>
71.34

> <JCHEM_REFRACTIVITY>
86.7685

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-sulfanylidene-5-({5-[2-(trifluoromethyl)phenyl]furan-2-yl}methyl)-1,3-diazinane-4,6-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01496

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Barbituric acid derivative

$$$$


definition_checksum: 25bd84acb0e674a248ffdb45e103c22f
format: sdf
definition:
  Mrv0541 02231215312D          

 31 36  0  0  1  0            999 V2000
    4.3078   -1.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944   -1.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -1.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420    2.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    0.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1420    0.8072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1420   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    1.5217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7378    0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701    1.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  1  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  6  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 29  1  0  0  0  0
 24 27  2  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01497

> <SMILES>
[H][C@]12CC3=C4C(OC5[C@@]4(CCN1C)[C@]21CC(C(C)(O)CCC)C5(OC)C=C1)=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17?,18-,21?,22?,23-,24+,25?/m1/s1

> <INCHI_KEY>
InChIKey=CAHCBJPUTCKATP-HBDRVVKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.55151531813403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
411.240958549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H33NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,6S)-19-(2-hydroxypentan-2-yl)-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11,16-tetraen-11-ol

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.4724506300221814

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
411.5338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.683286929100834

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.483619119403368

> <JCHEM_PKA_STRONGEST_BASIC>
11.721090100606256

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
116.5142

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S)-19-(2-hydroxypentan-2-yl)-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11,16-tetraen-11-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01497

> <DRUG_GROUPS>
illicit

> <GENERIC_NAME>
Etorphine

> <SYNONYMS>
Etorphinum

> <SALTS>
Etorphine Hydrochloride

$$$$


name: 1498
definition_checksum: 67a5e4da47b9117383e992c22d3fccb6
format: sdf
definition:
1498
  Mrv0541 02231215312D          

 23 24  0  0  1  0            999 V2000
    5.8950    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0572   -0.2822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6575    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -1.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  6  2  1  1  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01498

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m1/s1

> <INCHI_KEY>
InChIKey=QIRAYNIFEOXSPW-YLJYHZDGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.88149256818383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
311.224914555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29NO

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.443643929666666

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
311.4611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.52344800083879

> <JCHEM_PKA_STRONGEST_BASIC>
9.571360351013027

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
108.70610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alphamethadol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01498

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Alphamethadol

$$$$


name: 1499
definition_checksum: 2790cef40ebf5b64e4f73c7fb5714640
format: sdf
definition:
1499
  Mrv0541 02231215312D          

 20 21  0  0  1  0            999 V2000
    3.0573    0.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -1.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -0.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7553   -0.4688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1843   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  6  0  0  0
  6  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01499

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1

> <INCHI_KEY>
InChIKey=ODEGQXRCQDVXSJ-WMLDXEAASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.697987721390426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
275.188529049

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-4-yl propanoate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.2220243709999985

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
275.3859

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.104905948490138

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
81.0104

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alphameprodine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01499

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Alphameprodine

$$$$


name: 1500
definition_checksum: 4eb8759015df48a91c916f3b2c8de04a
format: sdf
definition:
1500
  Mrv0541 02231215312D          

 24 27  0  0  1  0            999 V2000
    7.1353    2.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440   -2.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    0.4236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0985    1.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3842    0.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6697    0.4236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3842    1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    1.4999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6697    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    2.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -0.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -0.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    0.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  2 20  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  1  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 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  6  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01500

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3CCC(=O)C(O)=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-12,14,16,20-21H,2-9H2,1H3/t10?,11-,12-,14+,16+,18+/m1/s1

> <INCHI_KEY>
InChIKey=GXHBCWCMYVTJOW-FHUHANJTSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.26402534380947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
290.188194698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.5467184963333334

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
290.3972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.3777053019236

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.297519156769859

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839904615213591

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
81.92209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01500

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
4-Hydroxy-19-nortestosterone

$$$$


name: 1502
definition_checksum: 5adf6fe97eab1aee9226057ce95cddfa
format: sdf
definition:
1502
  Mrv0541 02231215312D          

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

> <DATABASE_ID>
DB01502

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3

> <INCHI_KEY>
InChIKey=RXTHKWVSXOIHJS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34455972137762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
324.220163528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[methyl(2-phenylethyl)amino]propyl}-N-phenylpropanamide

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.223911968333333

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
324.4598

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.741474410755792

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
100.46930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diampromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01502

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Diampromide

$$$$


name: 1505
definition_checksum: d3cec7a234e14e8e59fa1d587f391340
format: sdf
definition:
1505
  Mrv0541 02231215312D          

 23 24  0  0  0  0            999 V2000
    2.8876    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -3.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    3.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    3.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  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
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01505

> <SMILES>
CCOC(=O)C1(CCN(CCOCCO)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3

> <INCHI_KEY>
InChIKey=KJTKYGFGPQSRRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.23539093041995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
321.194008357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H27NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-[2-(2-hydroxyethoxy)ethyl]-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.7187228756666664

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
321.4113

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.12122772584651

> <JCHEM_PKA_STRONGEST_BASIC>
8.021474157671795

> <JCHEM_POLAR_SURFACE_AREA>
59.00000000000001

> <JCHEM_REFRACTIVITY>
89.8195

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etoxeridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01505

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Etoxeridine

$$$$


name: 1506
definition_checksum: f1ec519d072e57c9ab01b538b6b69352
format: sdf
definition:
1506
  Mrv0541 02231215322D          

 13 14  0  0  0  0            999 V2000
    2.1615    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01506

> <SMILES>
NC1(CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2

> <INCHI_KEY>
InChIKey=RGZGRPPQZUQUCR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.69286406070249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
175.136099549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenylcyclohexan-1-amine

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.822053497333333

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
175.2701

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.048262014995158

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
55.43520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylcyclohexylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01506

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
1-Phenylcyclohexylamine

$$$$


name: 1509
definition_checksum: 494a849fd7044ae4dde7c0a666930f0a
format: sdf
definition:
1509
  Mrv0541 02231215322D          

 13 14  0  0  1  0            999 V2000
    6.4461    0.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461   -0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -0.2558    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 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01509

> <SMILES>
CC(N)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3

> <INCHI_KEY>
InChIKey=NGBBVGZWCFBOGO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.51322698241418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)propan-2-amine

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.4274839493333333

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MASS>
179.2157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.011411157347462

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
49.472100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mda hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01509

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
3,4-Methylenedioxyamphetamine

$$$$


name: 1512
definition_checksum: e769d459237980773c16309afe97b6b6
format: sdf
definition:
1512
  Mrv0541 02231215322D          

 24 28  0  0  1  0            999 V2000
    1.9356    0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6296   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6773    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.6501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  7  2  1  1  0  0  0
 13  3  1  6  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  6  0  0  0
  9 13  1  0  0  0  0
  9 24  1  1  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01512

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1

> <INCHI_KEY>
InChIKey=AABLHGPVOULICI-BRJGLHKUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.42608326221091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
303.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.19665293136881096

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MASS>
303.3529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.49373280606109

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.440604586669501

> <JCHEM_PKA_STRONGEST_BASIC>
11.555997151019543

> <JCHEM_POLAR_SURFACE_AREA>
73.16

> <JCHEM_REFRACTIVITY>
80.45690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydromorphinol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01512

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Hydromorphinol

$$$$


name: 1514
definition_checksum: 21fdb6ea2937e4381eeb76c7c614fc96
format: sdf
definition:
1514
  Mrv0541 02231215322D          

 28 32  0  0  1  0            999 V2000
    7.8449   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    0.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    0.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.5752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023    0.1051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4087   -0.7248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6773    0.5090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9873    0.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2973    0.5090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1959   -0.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6900   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745   -0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    1.3057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1856    0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6773    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149   -1.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569   -1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2268    0.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -0.2039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    1.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  6  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  1  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  6  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 28  1  1  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01514

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=NON=C3C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N2O2/c1-18-11-17-16(21-24-22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h12-15,23H,4-11H2,1-3H3/t12-,13+,14-,15-,18-,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=RGLLOUBXMOGLDQ-IVEVATEUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.93894494942112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
330.230728214

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-5,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
2.9658172606666664

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
330.4644

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5062172044003591

> <JCHEM_POLAR_SURFACE_AREA>
59.150000000000006

> <JCHEM_REFRACTIVITY>
93.05709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furazabol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01514

> <DRUG_GROUPS>
illicit

> <GENERIC_NAME>
Furazabol

> <BRANDS>
Miotolon

$$$$


name: 1515
definition_checksum: b1db805293e71124b0d20b5c65ac8ece
format: sdf
definition:
1515
  Mrv0541 02231215322D          

 23 25  0  0  1  0            999 V2000
    4.5079   -0.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5344   -2.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9321   -1.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8483    1.8890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425    0.2815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4560    1.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9761   -0.7442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7539   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9674    0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4358    2.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717   -0.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6269    1.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  6  0  0  0
  8 12  1  0  0  0  0
  8 14  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 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>
DB01515

> <SMILES>
[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(O)=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1

> <INCHI_KEY>
InChIKey=GVGYEFKIHJTNQZ-RFQIPJPRSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.928359148499233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
289.131408101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
-0.5948680834280385

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MASS>
289.3264

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.146437331171649

> <JCHEM_PKA_STRONGEST_BASIC>
9.54083420293863

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
76.39130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoylecgonine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01515

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Benzoylecgonine

> <SYNONYMS>
(-)-benzoylecgonine; O-benzoyl-(-)-ecgonine; O-benzoylecgonine

$$$$


name: 1516
definition_checksum: 069269fa6d2c24bd3de0bf0dc1e8fe97
format: sdf
definition:
1516
  Mrv0541 02231215322D          

 16 16  0  0  1  0            999 V2000
    5.2224    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01516

> <SMILES>
COC1=CC(CC(C)N)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3

> <INCHI_KEY>
InChIKey=WGTASENVNYJZBK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.932140252861274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
225.136493479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4,5-trimethoxyphenyl)propan-2-amine

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.3312366846666663

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
225.2842

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.997025497218267

> <JCHEM_POLAR_SURFACE_AREA>
53.71

> <JCHEM_REFRACTIVITY>
63.094800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trimeo amphetamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01516

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
3,4,5-Trimethoxyamphetamine

$$$$


name: 1518
definition_checksum: 6a05216239484269c987f11b6b5a1289
format: sdf
definition:
1518
  Mrv0541 02231215322D          

 27 29  0  0  0  0            999 V2000
    2.8876    3.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    3.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    2.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    3.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    3.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -3.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -3.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01518

> <SMILES>
CCOC(=O)C1(CCN(CCOCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3

> <INCHI_KEY>
InChIKey=UVTBZAWTRVBTMK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.89367468003173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
367.214743799

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H29NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-[2-(benzyloxy)ethyl]-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.133298004999999

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
367.4813

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.109248548307447

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
108.13980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzethidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01518

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Benzethidine

$$$$


definition_checksum: 7bbf121718c2575723b33f5866ba2b6a
format: sdf
definition:
  Mrv0541 02231215322D          

 17 19  0  0  0  0            999 V2000
    4.7593   -0.4259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094    0.0821    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  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01520

> <SMILES>
C1CCN(CC1)C1(CCCCC1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h7-8,13H,1-6,9-12H2

> <INCHI_KEY>
InChIKey=JUZZEWSCNBCFRL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.276576246660994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
249.155120431

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23NS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-(thiophen-2-yl)cyclohexyl]piperidine

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.400929333

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
249.415

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.437333725360158

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
74.53640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tenocyclidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01520

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Tenocyclidine

$$$$


name: 1521
definition_checksum: 6afdc1c7163b4f230030d704542b8c68
format: sdf
definition:
1521
  Mrv0541 02231215322D          

 25 28  0  0  1  0            999 V2000
    3.1440   -2.2607    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1353    2.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    0.2949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0985    1.1197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3842   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6697    0.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9191   -0.1232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3842    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    1.3712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8790    0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -0.3614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -0.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    0.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
 11  2  1  1  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  6  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01521

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1

> <INCHI_KEY>
InChIKey=KCZCIYZKSLLNNH-FBPKJDBXSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.15959965954954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
322.169957815

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27ClO2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.7543756143333336

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
322.869

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705208103595

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.309576510435726

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839901671797955

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.22109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clostebol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01521

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Clostebol

$$$$


name: 1522
definition_checksum: f63661bfc1fc36f6a8d67b482c3c044f
format: sdf
definition:
1522
  Mrv0541 02231215322D          

 26 27  0  0  1  0            999 V2000
    5.8950   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0572    0.2822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6575    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  7  3  1  6  0  0  0
  3 17  1  0  0  0  0
  3 18  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  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01522

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22+/m1/s1

> <INCHI_KEY>
InChIKey=XBMIVRRWGCYBTQ-GCJKJVERSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.926956075308745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.235479241

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H31NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-yl acetate

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.884769339999999

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
353.4977

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.869489670661055

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
117.85760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betacetylmethadol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01522

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Betacetylmethadol

$$$$


name: 1523
definition_checksum: e69785d3e72c609670639f141bfe607c
format: sdf
definition:
1523
  Mrv0541 02231215322D          

 27 29  0  0  0  0            999 V2000
    8.2451   -3.3294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8839    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    1.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2964    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5449    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    1.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01523

> <SMILES>
CCN(CC)CCN1C(CC2=CC=C(Cl)C=C2)=NC2=C1C=CC(=C2)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3

> <INCHI_KEY>
InChIKey=GPZLDQAEBHTMPG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.85281346032163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
386.150953707

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23ClN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{2-[(4-chlorophenyl)methyl]-5-nitro-1H-1,3-benzodiazol-1-yl}ethyl)diethylamine

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.716873912333333

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
386.875

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.63125621108188

> <JCHEM_POLAR_SURFACE_AREA>
66.88

> <JCHEM_REFRACTIVITY>
108.67360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clonitazene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01523

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Clonitazene

$$$$


name: 1524
definition_checksum: ca17f2deb0100185b7293fb1a7af6f3c
format: sdf
definition:
1524
  Mrv0541 02231215322D          

 21 24  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
    2.0917   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119   -0.1176    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
    5.8262    1.1199    0.0000 C   0  0  0  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
    7.3211    0.9588    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
    5.8395   -1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026    0.2949    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
    6.5406    1.5323    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
    4.3676    0.2893    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
  1 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01524

> <SMILES>
CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3

> <INCHI_KEY>
InChIKey=QADHLRWLCPCEKT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.72971053459131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
290.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H30O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,14-diol

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.798177349666666

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
290.4403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377698709764868

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505503816

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7678099996325817

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
85.48119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
androstenediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01524

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
5-Androstenediol

$$$$


name: 1525
definition_checksum: 41e0d590a0f725fc4d58fb2a4efc962c
format: sdf
definition:
1525
  Mrv0541 02231215322D          

 15 16  0  0  1  0            999 V2000
    2.0928   -0.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -2.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -1.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    1.8889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    0.2815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0408    1.0783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5609   -0.7441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3385   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520    0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -0.4086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0207    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565   -0.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    1.7157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  6  0  0  0
  7 11  1  0  0  0  0
  7 13  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01525

> <SMILES>
[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(O)=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=PHMBVCPLDPDESM-FKSUSPILSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.69649076845571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
185.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-3.0901585696393723

> <ALOGPS_LOGS>
0.75

> <JCHEM_MASS>
185.2203

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.871788470590886

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4801822466094126

> <JCHEM_PKA_STRONGEST_BASIC>
9.69054450259908

> <JCHEM_POLAR_SURFACE_AREA>
60.77

> <JCHEM_REFRACTIVITY>
46.5693

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ecgonine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01525

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Ecgonine

$$$$


name: 1526
definition_checksum: 37c978b2fe793625999e9784c0fc9db1
format: sdf
definition:
1526
  Mrv0541 02231215322D          

 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
    2.0917   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -0.1176    0.0000 C   0  0  1  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
    6.5406    0.7074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1119   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3612   -0.5356    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
    5.1119    0.7074    0.0000 C   0  0  0  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
    7.3211   -0.3689    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
    7.8026    0.2949    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
    5.0987   -1.8245    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
    6.5406    1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.2893    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
    3.5829   -1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -1.4008    0.0000 C   0  0  1  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
 10  1  1  1  0  0  0
 21  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  6  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 16 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01526

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=BTTWKVFKBPAFDK-LOVVWNRFSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.51560656073626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
290.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H30O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.954084809666667

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
290.4403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37770520810813

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.504415926529536

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8227000810590906

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
85.3272

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-androstenediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01526

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
4-Androstenediol

$$$$


name: 1528
definition_checksum: 616f217ecac01f867ff2f0c79a14bd29
format: sdf
definition:
1528
  Mrv0541 02231215322D          

 15 15  0  0  1  0            999 V2000
    2.3645    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    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   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1592    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
    3.7935   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01528

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3

> <INCHI_KEY>
InChIKey=NTJQREUGJKIARY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.088797730117523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
209.141578857

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,5-dimethoxy-4-methylphenyl)propan-2-amine

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.002329339666667

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
209.2848

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.936993631124006

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
61.67280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,5-dimethoxy-4-methylphenyl)propan-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01528

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
4-Methyl-2,5-dimethoxyamphetamine

$$$$


name: 1529
definition_checksum: 4c2be52f5f128b57e61bcc49bdcd3ca2
format: sdf
definition:
1529
  Mrv0541 02231215322D          

 29 32  0  0  1  0            999 V2000
    6.6001    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6558   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2079   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  9 18  2  0  0  0  0
  9 20  1  0  0  0  0
 10 19  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 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>
DB01529

> <SMILES>
CC(CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3

> <INCHI_KEY>
InChIKey=INUNXTSAACVKJS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.84174189130207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
392.246378278

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.7531146

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
392.5338

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.7677237438102935

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
117.37480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dextromoramide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01529

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dextromoramide

$$$$


name: 1530
definition_checksum: 0145b3e86802dc3b4b2992a79e067e86
format: sdf
definition:
1530
  Mrv0541 02231215322D          

 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
    2.0917   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8262   -0.5300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5406   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3612   -0.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5406    0.7074    0.0000 C   0  0  2  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
    5.1119    0.7074    0.0000 C   0  0  0  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
    5.8395   -1.3891    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
    7.3211    0.9588    0.0000 C   0  0  2  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
    3.5966   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026    0.2949    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
    4.3676    0.2893    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
    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  1  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
    6.4003   -0.8555    0.0000 H   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
 13  1  1  1  0  0  0
 21  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  6  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  1  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  1  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01530

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14+,15+,16+,17+,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=CBMYJHIOYJEBSB-JBDJBKRMSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.411613941511504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
292.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H32O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,10R,11S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.2037568309999997

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
292.4562

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705356554483

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7580100340749988

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
84.63119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
androstane-3α,17β-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01530

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
3Alpha,17beta-dihydroxy-5alpha-androstane

$$$$


name: 1531
definition_checksum: b102da0942a4c095a5fcd93537575a19
format: sdf
definition:
1531
  Mrv0541 02231215322D          

 20 24  0  0  1  0            999 V2000
    1.9356   -0.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    1.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -1.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -1.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  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
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  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 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 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>
DB01531

> <SMILES>
CN1CCC23C4CCCC2C1CC1=C3C(O4)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3

> <INCHI_KEY>
InChIKey=LNNWVNGFPYWNQE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.887489762462252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
271.157228921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.1093746954725114

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MASS>
271.3541

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.350200676296543

> <JCHEM_PKA_STRONGEST_BASIC>
9.378447998499167

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
77.79830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desomorphine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01531

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Desomorphine

$$$$


name: 1532
definition_checksum: b6058bf86168c49273ca165aeda6fdd4
format: sdf
definition:
1532
  Mrv0541 02231215322D          

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

> <DATABASE_ID>
DB01532

> <SMILES>
CC(CC1=CC=CC=C1)N1CCC(CC1)N(C(C)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3

> <INCHI_KEY>
InChIKey=OKTLVZBUKMRPLL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.93804531521542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
336.220163528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]acetamide

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.5315377259999994

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
336.4705

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.00503063384305

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
103.27440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alphamethylacetylfentanyl

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01532

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Acetyl-alpha-methylfentanyl

$$$$


name: 1533
definition_checksum: 774d52c12105936a015c3b631148b861
format: sdf
definition:
1533
  Mrv0541 02231215322D          

 19 20  0  0  1  0            999 V2000
    5.9762   -0.3195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -1.7065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  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
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01533

> <SMILES>
CCN(CC)C(C)C=C(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3

> <INCHI_KEY>
InChIKey=CBYWMRHUUVRIAF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.69012171589414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
291.111541057

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21NS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4,4-bis(thiophen-2-yl)but-3-en-2-yl]diethylamine

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.913710514

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
291.475

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.21921487195444

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
96.16780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylthiambutene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01533

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Diethylthiambutene

$$$$


name: 1534
definition_checksum: ed749a8ca19eed3a406bcdf7f8312b5f
format: sdf
definition:
1534
  Mrv0541 02231215322D          

 14 13  0  0  1  0            999 V2000
    7.0944    0.8019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -0.3251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.1039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01534

> <SMILES>
CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3

> <INCHI_KEY>
InChIKey=QVFWZNCVPCJQOP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.39515593206665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
264.008677467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15Cl3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.8190659620000003

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
265.562

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.312787265902827

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.667707577463043

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6620947180975847

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
58.630399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloralodol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01534

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Chlorhexadol

$$$$


name: 1535
definition_checksum: 43b9fda708937a66a6ed021b88e3cbb7
format: sdf
definition:
1535
  Mrv0541 02231215322D          

 29 31  0  0  0  0            999 V2000
    2.2820    1.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    2.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -0.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    1.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5769    1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -3.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -3.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01535

> <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC2=CC=CC=C2)CC1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3

> <INCHI_KEY>
InChIKey=YDSDEBIZUNNPOB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.60143647468159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
394.225642836

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H30N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.6675230616666665

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
394.5066

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.045435263576643

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
114.37600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carfentanil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01535

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Carfentanil

$$$$


name: 1536
definition_checksum: c6ad8eca1d74ef1918ffa864aeb56ff7
format: sdf
definition:
1536
  Mrv0541 02231215332D          

 24 27  0  0  1  0            999 V2000
    7.1353    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842   -0.4772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6697   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0985   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0985    0.7601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9191   -0.4829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6697    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -0.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  1  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  6  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 15  1  0  0  0  0
 16 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01536

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=AEMFNILZOJDQLW-QAGGRKNESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.1997011684783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
286.193280076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.9289510033333337

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
286.4085

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.028996560003517

> <JCHEM_PKA_STRONGEST_BASIC>
-4.816491550715536

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
83.60749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-androstenedione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01536

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
4-Androstenedione

$$$$


name: 1537
definition_checksum: 5b8b3f1245f30e67ff11d7bc6555bc59
format: sdf
definition:
1537
  Mrv0541 02231215332D          

 14 14  0  0  0  0            999 V2000
    3.7935   -2.3967    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1409    0.0000 N   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
    3.7935    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1592    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
    3.7935   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01537

> <SMILES>
COC1=CC(Br)=C(OC)C=C1CCN

> <INCHI_IDENTIFIER>
InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3

> <INCHI_KEY>
InChIKey=YMHOBZXQZVXHBM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.541857504473757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
259.020791344

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14BrNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-bromo-2,5-dimethoxyphenyl)ethan-1-amine

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.8410855510000004

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
260.128

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.677359526072586

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
59.83560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-bromo-2,5-dimethoxyphenyl)ethanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01537

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
4-Bromo-2,5-dimethoxyphenethylamine

$$$$


name: 1538
definition_checksum: 3d57c0fcc626e65ab5964f4d2cd78d11
format: sdf
definition:
1538
  Mrv0541 02231215332D          

 28 32  0  0  1  0            999 V2000
    2.6869    0.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -3.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -0.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -0.1956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6664   -0.6082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2374   -0.6082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3808   -0.1956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4285    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -1.4332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3808    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862   -1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -2.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -1.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -0.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188   -0.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
 13  2  1  6  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  1  0  0  0
  8 13  1  0  0  0  0
  8 27  1  1  0  0  0
  9 14  1  0  0  0  0
  9 28  1  6  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01538

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=LGGDXXJAGWBUSL-BKRJIHRRSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.791986581627626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
343.178358293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25NO4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.9900908899999987

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MASS>
343.4168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.300675247746016

> <JCHEM_POLAR_SURFACE_AREA>
48.00000000000001

> <JCHEM_REFRACTIVITY>
92.79360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyldihydrocodeine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01538

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Acetyldihydrocodeine

$$$$


name: 1539
definition_checksum: 70828cf8087015925e176926560a58e2
format: sdf
definition:
1539
  Mrv0541 02231215332D          

 14 15  0  0  0  0            999 V2000
    2.8876    0.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01539

> <SMILES>
N#CC1(CCCCC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-10H2

> <INCHI_KEY>
InChIKey=WWSAYKJWUZJLRT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.807328547516214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
192.16264865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H20N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(piperidin-1-yl)cyclohexane-1-carbonitrile

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.6038854529999993

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
192.3006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.9781666190818

> <JCHEM_POLAR_SURFACE_AREA>
27.03

> <JCHEM_REFRACTIVITY>
58.248000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(piperidin-1-yl)cyclohexane-1-carbonitrile

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01539

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
1-Piperidinocyclohexanecarbonitrile

$$$$


name: 1541
definition_checksum: 84afb3b72e9a84b66ef29fd81fc24f5d
format: sdf
definition:
1541
  Mrv0541 02231215332D          

 24 27  0  0  1  0            999 V2000
    7.1353    1.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0985    0.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3842   -0.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6697   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3842    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    0.9588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6697    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -0.5356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3974   -1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    0.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  6  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01541

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=RSIHSRDYCUFFLA-DYKIIFRCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.26498421520803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
286.193280076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.363246787333333

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MASS>
286.4085

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.3777051076304

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.86360929958847

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839587028635597

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
85.52309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
boldenone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01541

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Boldenone

> <SYNONYMS>
1,2-Dehydrotestosterone; 1,2-Didehydrotestosterone; 1,4-Androstadien-17beta-ol-3-one; 17beta-Boldenone; Boldenona; Boldenonum

$$$$


name: 1542
definition_checksum: 6bf34f7767f6bcaa2e79c66c97aecd32
format: sdf
definition:
1542
  Mrv0541 02231215332D          

 21 22  0  0  1  0            999 V2000
    3.8592    0.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    0.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717   -1.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01542

> <SMILES>
CCC(=O)OC1(CCN(C)CC1CC=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3

> <INCHI_KEY>
InChIKey=KGYFOSCXVAXULR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.98772514842136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
287.188529049

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-phenyl-3-(prop-2-en-1-yl)piperidin-4-yl propanoate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.362605049666666

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
287.3966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.190227303161828

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
85.6555

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allylprodine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01542

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Allylprodine

$$$$


name: 1546
definition_checksum: fc1f183b4233e664db48dcff890075b8
format: sdf
definition:
1546
  Mrv0541 02231215332D          

 14 15  0  0  1  0            999 V2000
    3.8597   -1.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.5859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01546

> <SMILES>
CCC(N)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3

> <INCHI_KEY>
InChIKey=ZXUMUPVQYAFTLF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.135311906787653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
188.131348522

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1H-indol-3-yl)butan-2-amine

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.425534869666666

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MASS>
188.2688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.134816390438157

> <JCHEM_PKA_STRONGEST_BASIC>
9.99035203699291

> <JCHEM_POLAR_SURFACE_AREA>
41.81

> <JCHEM_REFRACTIVITY>
59.31570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1H-indol-3-yl)butan-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01546

> <DRUG_GROUPS>
illicit; investigational; withdrawn

> <GENERIC_NAME>
Alpha-ethyltryptamine

> <SYNONYMS>
Etryptamine; α-ethyltryptamine; αET

> <BRANDS>
Monase 

> <SALTS>
Alpha-ethyltryptamine acetate

$$$$


name: 1547
definition_checksum: 24debd65fb113f72bc58c0b425644f09
format: sdf
definition:
1547
  Mrv0541 02231215332D          

 25 28  0  0  1  0            999 V2000
    6.7068    0.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -1.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -0.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6444    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    0.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9924    0.5825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9924    1.4074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2647   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7431    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2780    1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0055   -1.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0415    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    1.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    2.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224    1.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
 14  2  1  1  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  6  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01547

> <SMILES>
[H][C@]12CC3=C(C(OC)=C(OC)C=C3)[C@@]3(CCN1C)C[C@H](O)CC[C@@]23O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15-,18-,19-/m1/s1

> <INCHI_KEY>
InChIKey=LCAHPIFLPICNRW-SVYNMNNPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.194114568948756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
333.194008357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10S,13R)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-10,13-diol

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.0239459829999995

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
333.422

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.245804900425412

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.64359641397979

> <JCHEM_PKA_STRONGEST_BASIC>
8.898542192408778

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
91.993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
drotebanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01547

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Drotebanol

$$$$


name: 1548
definition_checksum: 1e82a770dda635d6e79428850df97fe2
format: sdf
definition:
1548
  Mrv0541 02231215332D          

 32 38  0  0  1  0            999 V2000
    4.3078   -2.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944   -2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892   -0.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420    1.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -0.2533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7295   -0.9678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9670   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    0.4612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9670   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4829    3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313    3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701    0.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  1  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 32  1  6  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 31  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01548

> <SMILES>
[H][C@]12CC3=C4C(OC5[C@@]4(CCN1CC1CC1)[C@@]21CCC5(OC)C(C1)C(C)(C)O)=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18?,19-,22?,24-,25+,26?/m1/s1

> <INCHI_KEY>
InChIKey=OIJXLIIMXHRJJH-USQHPYHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.44392767760617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
425.256608613

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H35NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6S)-3-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.28440176977387

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
425.5604

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.972283422158561

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.503442020299192

> <JCHEM_PKA_STRONGEST_BASIC>
12.541419236338312

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
118.3686

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S)-3-(cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01548

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Diprenorphine

$$$$


definition_checksum: 0429e9fa2ef434538478759657d73f7b
format: sdf
definition:
  Mrv0541 02231215332D          

 17 19  0  0  0  0            999 V2000
    4.0753    0.0355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01549

> <SMILES>
C1CCN(C1)C1(CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2

> <INCHI_KEY>
InChIKey=FYOWWXMGDATDQY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.688074340495053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
229.183049741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-phenylcyclohexyl)pyrrolidine

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.043479294999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
229.3605

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.78191575391271

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
73.04550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rolicyclidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01549

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Rolicyclidine

> <SYNONYMS>
1-(1-phenylcyclohexyl)pyrrolidine; PCPy; Roliciclidina; Rolicyclidinum

$$$$


name: 1552
definition_checksum: 4521257cfb242465b25f6c4d44ca39fb
format: sdf
definition:
1552
  Mrv0541 02231215332D          

 20 21  0  0  1  0            999 V2000
    3.0573    0.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -1.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01552

> <SMILES>
CCC1CN(C)CCC1(OC(=O)CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3

> <INCHI_KEY>
InChIKey=ODEGQXRCQDVXSJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.804837193463648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
275.188529049

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-1-methyl-4-phenylpiperidin-4-yl propanoate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.2220243709999985

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
275.3859

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.104905948490138

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
81.0104

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-1-methyl-4-phenylpiperidin-4-yl propanoate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01552

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Betameprodine

$$$$


name: 1555
definition_checksum: a92e557785960e15c77e223158711345
format: sdf
definition:
1555
  Mrv0541 02231215332D          

 26 27  0  0  1  0            999 V2000
    5.8950   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0572    0.2822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6575    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  7  3  1  6  0  0  0
  3 17  1  0  0  0  0
  3 18  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  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01555

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1

> <INCHI_KEY>
InChIKey=XBMIVRRWGCYBTQ-XMSQKQJNSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.82408278818341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.235479241

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H31NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-yl acetate

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.884769339999999

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
353.4977

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.869489670661055

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
117.85760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alphacetylmethadol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01555

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Alphacetylmethadol

$$$$


name: 1556
definition_checksum: 5dd87d91f4b63e3fcc466cdb079479d4
format: sdf
definition:
1556
  Mrv0541 02231215332D          

 12 12  0  0  0  0            999 V2000
    2.3645   -2.3183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    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
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01556

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3

> <INCHI_KEY>
InChIKey=ZCKAMNXUHHNZLN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.19453270878085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
183.08147716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14ClN

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-2-methylpropan-2-amine

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.688871826333333

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
183.678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.237050035938482

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
53.14820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorphentermine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01556

> <DRUG_GROUPS>
experimental; illicit; withdrawn

> <GENERIC_NAME>
Chlorphentermine

> <SYNONYMS>
4-Chloro-a,a-dimethylbenzeneethanamine; 4-Chloro-a,a-dimethylphenethylamine; a,a-Dimethyl-p-chlorophenethylamine; Chlorphenterminum; Clorfentermina

> <BRANDS>
Apsedon; Desopimon; Lucofen

> <SALTS>
Chlorphentermine hydrochloride

$$$$


name: 1557
definition_checksum: 1f6e00b7877b042b433c3ad2890be045
format: sdf
definition:
1557
  Mrv0541 02231215332D          

 26 28  0  0  1  0            999 V2000
    1.6500    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    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
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5063    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
    4.5080    2.2688    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
    1.6500   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.9188    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
    3.0791   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    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 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01557

> <SMILES>
CCC(=O)N(C1CCN(CC1)C(C)CC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3

> <INCHI_KEY>
InChIKey=NGTVDHYUFBKWID-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.90506511706627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
350.235813592

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H30N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]propanamide

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.232073573

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MASS>
350.4971

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.004906222646257

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
107.90130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-methylfentanyl

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01557

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Alpha-methylfentanyl

$$$$


name: 1560
definition_checksum: 07414bdeded234d46385d48aedfc74c5
format: sdf
definition:
1560
  Mrv0541 02231215332D          

 11 11  0  0  1  0            999 V2000
    1.6500    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01560

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1

> <INCHI_KEY>
InChIKey=PUAQLLVFLMYYJJ-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.28274284159039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
149.084063979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-1-phenylpropan-1-one

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
1.1755277343333332

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
149.1897

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.64886830145669

> <JCHEM_PKA_STRONGEST_BASIC>
7.550632643399113

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
44.314400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cathinone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01560

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Cathinone

$$$$


name: 1561
definition_checksum: c34629006aba648524e1ff3abd5a8013
format: sdf
definition:
1561
  Mrv0541 02231215332D          

 25 28  0  0  1  0            999 V2000
    7.1353    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3842   -0.4772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9191   -0.4829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0985   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0985    0.7601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9125   -1.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6697    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -0.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -2.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  1  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  6  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  1  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  6  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 17 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01561

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=RAJWOBJTTGJROA-WZNAKSSCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.840335487316494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
288.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-dione

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.9747853383333336

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
288.4244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.776207883092308

> <JCHEM_PKA_STRONGEST_BASIC>
-7.108868634299542

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
82.7808

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
androstanedione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01561

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Androstanedione

$$$$


definition_checksum: b25696c0d62863f0f4c2fbd931b72fa4
format: sdf
definition:
  Mrv0541 02231215342D          

 24 26  0  0  0  0            999 V2000
    2.8876    2.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01562

> <SMILES>
CC(=O)OC1(CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3

> <INCHI_KEY>
InChIKey=BVURVTVDNWSNFN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.54567622618381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.188529049

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenyl-1-(2-phenylethyl)piperidin-4-yl acetate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.6107306219999993

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
323.4287

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.237111568601499

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
96.73370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pepap

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01562

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
1-(2-Phenylethyl)-4-phenyl-4-acetoxypiperidine

$$$$


name: 1563
definition_checksum: 6d480dab4c36d3a41fb79bdf11774787
format: sdf
definition:
1563
  Mrv0541 02231215342D          

  7  6  0  0  0  0            999 V2000
    1.6500   -0.8019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.1039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01563

> <SMILES>
OC(O)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H

> <INCHI_KEY>
InChIKey=RNFNDJAIBTYOQL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.882383768726879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
163.919862461

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3Cl3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trichloroethane-1,1-diol

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.6923550136666667

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MASS>
165.403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.47153111794237

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.509396531155064

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0687194371693485

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
29.245699999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloral hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01563

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Chloral hydrate

> <BRANDS>
Aquachloral Supprettes; Somnote

$$$$


name: 1564
definition_checksum: 0116ca6ea037ffd0aea4d2fa7650c2f6
format: sdf
definition:
1564
  Mrv0541 02231215342D          

 26 29  0  0  1  0            999 V2000
    7.5474    1.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987   -0.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0987    0.7597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3843   -0.4777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6698   -0.0653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8793    1.0111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9192   -0.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3843    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698    0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -1.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3606    0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -0.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -0.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415    0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  1  0  0  0
 14 15  1  0  0  0  0
 15 22  2  0  0  0  0
 17 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01564

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=IVFYLRMMHVYGJH-PVPPCFLZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.77128360682956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
316.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H32O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,9S,10R,11S,14S,15S)-14-hydroxy-2,9,14,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.933019062333334

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MASS>
316.4776

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.564040768992434

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280731514980953

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.61659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calusterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01564

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Calusterone

> <SYNONYMS>
Calusterona; Calusteronum

$$$$


name: 1565
definition_checksum: bdcb7408252518a13dd8e64f6a673020
format: sdf
definition:
1565
  Mrv0541 02231215342D          

 24 28  0  0  1  0            999 V2000
    1.9356    0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4861   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6296   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6773    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.6501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -1.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
 12  2  1  6  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  1  0  0  0
  7 12  1  0  0  0  0
  7 23  1  1  0  0  0
  8 13  1  0  0  0  0
  8 24  1  6  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01565

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1

> <INCHI_KEY>
InChIKey=IJVCSMSMFSCRME-KBQPJGBKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.661725324686405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
287.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.0786493941262507

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MASS>
287.3535

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.151856484300978

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.288931769662055

> <JCHEM_PKA_STRONGEST_BASIC>
9.23578152293409

> <JCHEM_POLAR_SURFACE_AREA>
52.93

> <JCHEM_REFRACTIVITY>
79.15980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydromorphine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01565

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dihydromorphine

$$$$


name: 1566
definition_checksum: 12af0b281d3692141c956dd7b5cd3218
format: sdf
definition:
1566
  Mrv0541 02231215342D          

 15 16  0  0  1  0            999 V2000
    7.4321    0.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01566

> <SMILES>
CCNC(C)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3

> <INCHI_KEY>
InChIKey=PVXVWWANJIWJOO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.41178982166382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
207.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](ethyl)amine

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.2168722976666664

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
207.2689

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.220089146751718

> <JCHEM_POLAR_SURFACE_AREA>
30.490000000000002

> <JCHEM_REFRACTIVITY>
58.995300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](ethyl)amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01566

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
3,4-Methylenedioxy-N-ethylamphetamine

$$$$


name: 1568
definition_checksum: cb205fe351d00ed7f5577752d5874b3d
format: sdf
definition:
1568
  Mrv0541 02231215342D          

 26 30  0  0  1  0            999 V2000
    1.9356   -0.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5383   -1.8353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    1.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -0.9899    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    3.2006   -0.5773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -0.9899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6296   -0.5773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -0.9899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6773    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9151   -1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -1.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  5  2  1  6  0  0  0
 15  3  1  6  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  1  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
  9 26  1  1  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01568

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=BDLSDHWCOJPHIE-KFUGMXNISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.51446378274151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
315.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21NO4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
0.2185760996666672

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
315.3636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.78246759479445

> <JCHEM_PKA_STRONGEST_BASIC>
2.749304125830024

> <JCHEM_POLAR_SURFACE_AREA>
65.57000000000001

> <JCHEM_REFRACTIVITY>
86.64960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
codeine-N-oxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01568

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Codeine-N-oxide

$$$$


name: 1569
definition_checksum: d19a5c2f732b82663ca57637e0b34a00
format: sdf
definition:
1569
  Mrv0541 02231215342D          

 28 31  0  0  1  0            999 V2000
    7.9810    1.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    0.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.7598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5320   -0.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8175   -0.4778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1031   -0.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3127    1.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8175    1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3127   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    0.7598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3523   -0.4834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7942    0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -1.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0591    1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -0.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -1.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019   -0.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917   -0.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
 12  2  1  6  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  6  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  1  0  0  0
 13 21  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01569

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=AMVODTGMYSRMNP-GNIMZFFESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.125801070027165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
344.198759384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15S,17R)-14,17-dihydroxy-2,14,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-4-carbaldehyde

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
1.7636854946666674

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
344.4446

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.0575368398266

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392580264837278

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8510091417772525

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
96.90269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formebolone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01569

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Formebolone

$$$$


name: 1570
definition_checksum: 8eb2771a329bef4cae31cdd7707e3c52
format: sdf
definition:
1570
  Mrv0541 02231215342D          

 27 29  0  0  1  0            999 V2000
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    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
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.9188    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
    2.0930   -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
    5.6655    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    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
    2.0930   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  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  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01570

> <SMILES>
CCC(=O)N(C1CCN(CC(O)C2=CC=CC=C2)CC1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3

> <INCHI_KEY>
InChIKey=FRPRNNRJTCONEC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.14490208355492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
366.230728214

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H30N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[1-(2-hydroxy-2-phenylethyl)-3-methylpiperidin-4-yl]-N-phenylpropanamide

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.3758259606666647

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
366.4965

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.111603402074987

> <JCHEM_PKA_STRONGEST_BASIC>
8.594291996619226

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
109.10640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(2-hydroxy-2-phenylethyl)-3-methylpiperidin-4-yl]-N-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01570

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Beta-hydroxy-3-methylfentanyl

$$$$


name: 1571
definition_checksum: 85e8244cc3d4e35bf9b737f880c3a9e7
format: sdf
definition:
1571
  Mrv0541 02231215342D          

 26 28  0  0  1  0            999 V2000
    1.6500    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    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
    1.6500    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
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    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
    2.3645   -2.2688    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
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.9188    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
    3.0791   -2.6813    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
    5.2224    3.5063    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
    1.6500   -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 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 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>
DB01571

> <SMILES>
CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3

> <INCHI_KEY>
InChIKey=MLQRZXNZHAOCHQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.642014395590074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
350.235813592

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H30N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.294822107666667

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
350.4971

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.082512080964243

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
107.89890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylfentanyl

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01571

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
3-Methylfentanyl

> <SYNONYMS>
3-MF; mefentanyl

$$$$


name: 1573
definition_checksum: ff3d8aec7a6aec0ef90cb9323c17336e
format: sdf
definition:
1573
  Mrv0541 02231215342D          

 31 36  0  0  1  0            999 V2000
    4.1891   -0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -3.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    1.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974   -1.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541   -1.4447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1685   -1.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8830   -1.4447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7397   -1.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9308   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -2.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1685   -2.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541   -3.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1883   -2.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373    3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146   -2.3888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1209   -2.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -2.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  6  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  1  0  0  0
  7 11  1  0  0  0  0
  7 30  1  6  0  0  0
  8 14  1  0  0  0  0
  8 31  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01573

> <SMILES>
[H][C@@]12OC3=C(OCC4=CC=CC=C4)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3/t17-,18+,19-,23-,24-/m0/s1

> <INCHI_KEY>
InChIKey=RDJGWRFTDZZXSM-RNWLQCGYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.365484859127214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
375.183443671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H25NO3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.067424400333334

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
375.4602

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.782739176532331

> <JCHEM_PKA_STRONGEST_BASIC>
9.18841748648718

> <JCHEM_POLAR_SURFACE_AREA>
41.93

> <JCHEM_REFRACTIVITY>
109.21730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzylmorphine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01573

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Benzylmorphine

$$$$


name: 2901
definition_checksum: f3ef73d755ff131754785150e2076446
format: sdf
definition:
2901
  Mrv0541 02231216322D          

 21 24  0  0  0  0            999 V2000
    1.1883    1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -1.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    1.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02901

> <SMILES>
CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3

> <INCHI_KEY>
InChIKey=NVKAWKQGWWIWPM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17381436111259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
290.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H30O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.4112576326666675

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
290.4403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37770535655329

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839915294840951

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.6031

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02901

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dihydrotestosterone

> <SYNONYMS>
17beta-Hydroxy-5alpha-androstan-3-one; Androstanolone; Stanolone

$$$$


name: 3575
definition_checksum: 49ed1f6273b9a7ca8531d3131a2a14e2
format: sdf
definition:
3575
  Mrv0541 02231217022D          

 18 20  0  0  0  0            999 V2000
    3.2006    0.0355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03575

> <SMILES>
C1CCN(CC1)C1(CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2

> <INCHI_KEY>
InChIKey=JTJMJGYZQZDUJJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.66010499711261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
243.198699805

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-phenylcyclohexyl)piperidine

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
4.488047959999999

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MASS>
243.3871

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.642481023087806

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
77.64650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phencyclidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03575

> <DRUG_GROUPS>
illicit

> <GENERIC_NAME>
Phencyclidine

> <SYNONYMS>
1-(1-Phenylcyclohexyl)piperidine; PCP

> <BRANDS>
Sernyl

> <SALTS>
Phencyclidine hydrochloride

$$$$


name: 4829
definition_checksum: b5e63f0652c75b8927a1e1fa6e158d76
format: sdf
definition:
4829
  Mrv0541 02231217562D          

 25 28  0  0  1  0            999 V2000
    1.6596    0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735    0.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486   -2.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.9196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -0.1801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8458   -0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748   -0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    0.6848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8327    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748   -1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735   -2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -3.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344    0.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  1  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  1  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04829

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1

> <INCHI_KEY>
InChIKey=VAYOSLLFUXYJDT-RDTXWAMCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5368063820775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
323.199762437

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25N3O

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.2815149479999994

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
323.432

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.018362935901628

> <JCHEM_PKA_STRONGEST_BASIC>
7.977009732366193

> <JCHEM_POLAR_SURFACE_AREA>
39.34

> <JCHEM_REFRACTIVITY>
98.7347

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cupcakes

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04829

> <DRUG_GROUPS>
illicit; withdrawn

> <GENERIC_NAME>
Lysergic Acid Diethylamide

> <SYNONYMS>
Diethylamid kyseliny lysergove; Lysergide; Lysergidum

> <BRANDS>
Delysid

$$$$


name: 4833
definition_checksum: f3c87fa73972ea8a1e1fd9a77cc31068
format: sdf
definition:
4833
  Mrv0541 02231217572D          

 19 21  0  0  0  0            999 V2000
    4.5079   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04833

> <SMILES>
CC1=CC=CC=C1N1C(C)=NC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3

> <INCHI_KEY>
InChIKey=JEYCTXHKTXCGPB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.315539103742815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
250.11061308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-(2-methylphenyl)-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.1684964050000004

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
250.2952

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2210770832257203

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
77.10540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methaqualone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04833

> <DRUG_GROUPS>
illicit; withdrawn

> <GENERIC_NAME>
Methaqualone

> <BRANDS>
Quaalude

$$$$


name: 4836
definition_checksum: 09eaf86552191ae683804abe392da5f9
format: sdf
definition:
4836
  Mrv0541 02231217572D          

 26 27  0  0  0  0            999 V2000
    0.0000    4.0865    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.1028    0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    5.4611    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9606    6.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    6.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    6.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    4.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8874    7.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    7.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    8.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481    8.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246    6.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965    6.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044    7.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    7.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    2.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    7.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    7.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 26  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04836

> <SMILES>
[Cl-].OC(=O)CCCCCC[NH2+]C1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO2.ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H

> <INCHI_KEY>
InChIKey=VDPUXONTAVMIKZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.952128712788394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
373.180856852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(6-carboxyhexyl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-aminium chloride

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
2.7436760857143607

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MASS>
373.916

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.413070246541591

> <JCHEM_PKA_STRONGEST_BASIC>
9.463904179434666

> <JCHEM_POLAR_SURFACE_AREA>
53.91

> <JCHEM_REFRACTIVITY>
112.62590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(6-carboxyhexyl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-aminium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04836

> <DRUG_GROUPS>
illicit; withdrawn

> <GENERIC_NAME>
Amineptine

> <BRANDS>
Directim; Maneon; Neolior; Provector; Survector; Viaspera

> <SALTS>
Amineptine hydrochloride

$$$$


name: 197
definition_checksum: d236c0c53742d80fa3ae09796ece7f3d
format: sdf
definition:
197
  Mrv0541 02231214302D          

 31 34  0  0  1  0            999 V2000
   11.4977    0.4914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -1.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9616   -0.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5379    1.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4273    1.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9595    1.7129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464   -1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312   -1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -2.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7866   -0.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4366   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964   -1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2019    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2616   -0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6769    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0214   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3442    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6723    1.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 31  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7 30  1  0  0  0  0
  7 31  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00197

> <SMILES>
CC1=C(C)C2=C(CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)O2)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)

> <INCHI_KEY>
InChIKey=GXPHKUHSUJUWKP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.07923558471997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
441.160993669

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H27NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.495204457666666

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MASS>
441.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.79429140046759

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.61355777563998

> <JCHEM_PKA_STRONGEST_BASIC>
-4.558161720453246

> <JCHEM_POLAR_SURFACE_AREA>
84.86

> <JCHEM_REFRACTIVITY>
120.9914

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
troglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00197

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Troglitazone

> <BRANDS>
Noscal; Resulin; Rezulin; Romozin

$$$$


name: 269
definition_checksum: 5e693b2dfc8bcf7cd8c1947e0a29c016
format: sdf
definition:
269
  Mrv0541 02231214332D          

 27 29  0  0  0  0            999 V2000
    1.6500   -0.2063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    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
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    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
    1.6500    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00269

> <SMILES>
COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3

> <INCHI_KEY>
InChIKey=BFPSDSIWYFKGBC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.6042539099155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
380.117922245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H21ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-chloro-1,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
5.427334731

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MASS>
380.864

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.35168051124204

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
119.17130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorotrianisene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00269

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Chlorotrianisene

> <SYNONYMS>
Chloortrianisestrol; Chlorestrolo; Chlorotrianisenum; Chlorotrianisine; Chlorotrianizen; Chlortrianisen; Chlortrianisestrol; Chlortrianisoestrolum; Chlortrianizen; Clorotrianiseno

> <BRANDS>
Merbentul; Tace; Tace FN; Triagen

$$$$


name: 311
definition_checksum: af64e020a980c005b128230bfbce53b4
format: sdf
definition:
311
  Mrv0541 02231214352D          

 16 17  0  0  0  0            999 V2000
    7.3097    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031    0.6639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.0000    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
    5.2224   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00311

> <SMILES>
CCOC1=CC2=C(C=C1)N=C(S2)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)

> <INCHI_KEY>
InChIKey=OUZWUKMCLIBBOG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.269498813380597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
258.013283576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N2O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethoxy-1,3-benzothiazole-2-sulfonamide

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.6028892289999999

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
258.317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.511271617325915

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9316959203012112

> <JCHEM_POLAR_SURFACE_AREA>
82.28

> <JCHEM_REFRACTIVITY>
59.97170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethoxzolamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00311

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Ethoxzolamide

> <SYNONYMS>
6-Ethoxy-1,3-benzothiazole-2-sulfonamide; Ethoxazolamide; Ethoxyzolamide

> <BRANDS>
Cardrase; Ethamide

$$$$


name: 342
definition_checksum: 23fd07289cf341bef8e48594531ed6d0
format: sdf
definition:
342
  Mrv0541 02231214362D          

 35 38  0  0  1  0            999 V2000
    3.4115    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7115    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  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
  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 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00342

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3

> <INCHI_KEY>
InChIKey=GUGOEEXESWIERI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.44921245706173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
471.313729561

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H41NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-tert-butylphenyl)-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-ol

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.4791090759999985

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MASS>
471.6734

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.524962934427215

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.197068104137273

> <JCHEM_PKA_STRONGEST_BASIC>
9.02298591531735

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
146.26740000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terfenadine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00342

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Terfenadine

> <SYNONYMS>
(RS)-1-(4-tert-butylphenyl)-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}-butan-1-ol; Terfenadin; Terfenadina; Terfénadine; Terfenadine; Terfenadinum

> <BRANDS>
Bronal; Daylert; Seldane; Servinin; Teldane; Terfed; Terfenadin AL; Terfenadine FLX; Terfin; Ternadin; Trexyl; Triludan

$$$$


name: 365
definition_checksum: bf194465bf936a530bb662f34b5f295a
format: sdf
definition:
365
  Mrv0541 02231214382D          

 26 29  0  0  1  0            999 V2000
    7.1488    1.4608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -0.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -1.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553   -2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 26  1  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 21  2  0  0  0  0
 13 20  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  2  0  0  0  0
 15 17  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00365

> <SMILES>
CC1CN(CCN1)C1=C(F)C(C)=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)

> <INCHI_KEY>
InChIKey=AIJTTZAVMXIJGM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.692870910728004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
359.16451979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22FN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
0.11811200672493903

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
359.3947

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.876593176832228

> <JCHEM_PKA_STRONGEST_BASIC>
8.770720290866418

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
97.39939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
grepafloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00365

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Grepafloxacin

> <BRANDS>
Raxar

> <SALTS>
Grepafloxacin hydrochloride

$$$$


name: 372
definition_checksum: 81f970b0b31bd8f91a3171267a5c5e60
format: sdf
definition:
372
  Mrv0541 02231214382D          

 27 30  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
    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
    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
    4.5073    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496   -1.4066    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 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  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
 11 12  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00372

> <SMILES>
CCSC1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3

> <INCHI_KEY>
InChIKey=XCTYLCDETUVOIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.52630828989337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
399.180289323

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29N3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.659322273666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MASS>
399.616

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.395003084839797

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
122.55830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiethylperazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00372

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Thiethylperazine

> <SYNONYMS>
2-(ethylthio)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine; Norzine; Thiethylperazin; Thiéthylpérazine; Thiethylperazine; Thiethylperazinum; Tietilperazina

> <BRANDS>
Torecan

> <SALTS>
Thiethylperazine Maleate

$$$$


name: 382
definition_checksum: 1eff7ecaba7d0c5dd4a7a2ecd0990cb6
format: sdf
definition:
382
  Mrv0541 02231214382D          

 15 17  0  0  0  0            999 V2000
    3.6958   -1.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899    0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00382

> <SMILES>
NC1=C2CCCCC2=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)

> <INCHI_KEY>
InChIKey=YLJREFDVOIBQDA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.79015707088682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
198.115698458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,4-tetrahydroacridin-9-amine

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.628144685

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
198.2637

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.953831978668072

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
61.73810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tacrine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00382

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Tacrine

> <SYNONYMS>
1,2,3,4-tetrahydroacridin-9-amine; Tacrin; Tacrine; Tacrinum; Tetrahydroaminacrine; Tetrahydroaminoacridine; THA

> <BRANDS>
Cognex; Talem

> <SALTS>
Tacrine Hydrochloride

$$$$


name: 414
definition_checksum: 2c588e82f5ddf76716963d468392485b
format: sdf
definition:
414
  Mrv0541 02231214402D          

 22 23  0  0  0  0            999 V2000
    2.4751    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.7126    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
    5.3330    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00414

> <SMILES>
CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)

> <INCHI_KEY>
InChIKey=VGZSUPCWNCWDAN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.965402081078516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
324.114377828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H20N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-acetylbenzene)sulfonyl]-3-cyclohexylurea

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.8149334736666671

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
324.395

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.767579752295735

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.313317626025074

> <JCHEM_PKA_STRONGEST_BASIC>
-7.419213725695492

> <JCHEM_POLAR_SURFACE_AREA>
92.34

> <JCHEM_REFRACTIVITY>
82.7722

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-acetylbenzenesulfonyl)-3-cyclohexylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00414

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Acetohexamide

> <SYNONYMS>
1-((p-Acetylphenyl)sulfonyl)-3-cyclohexylurea; 1-[(4-acetylbenzene)sulfonyl]-3-cyclohexylurea 4-acetyl-N-(cyclohexylcarbamoyl)benzenesulfonamide; Acetohexamid; Acetohexamida; Acétohexamide; Acetohexamide; Acetohexamidum; N-(p-Acetylphenylsulfonyl)-N'-cyclohexylurea

> <BRANDS>
Acetohexamide; Dimelin; Dymelor; Gamadiabet

$$$$


name: 24244
definition_checksum: c8efec696af6e88f72213aa435818e0b
format: sdf
definition:
24244
  Mrv0541 02231214402D          

 52 56  0  0  1  0            999 V2000
    9.1370    3.7174    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    9.1370    5.7939    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    3.4756    6.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    3.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    6.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    8.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620    1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    3.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054    7.3406    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3259    1.9379    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6910    6.9282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9594    2.4662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4054    8.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910    8.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    6.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765    8.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    2.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    5.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    8.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    8.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149    5.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    5.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    5.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273    4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    3.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    6.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 27  1  0  0  0  0
  3 41  1  0  0  0  0
  4 34  1  0  0  0  0
  4 42  1  0  0  0  0
  5 33  1  0  0  0  0
  5 47  1  0  0  0  0
  6 35  1  0  0  0  0
  6 48  1  0  0  0  0
  7 36  1  0  0  0  0
  7 49  1  0  0  0  0
  8 46  1  0  0  0  0
  8 50  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 51  1  1  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 52  1  6  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  2  0  0  0  0
 16 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 29  2  0  0  0  0
 18 28  1  0  0  0  0
 19 30  2  0  0  0  0
 20 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 37  2  0  0  0  0
 28 38  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 39  2  0  0  0  0
 31 40  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 37 42  1  0  0  0  0
 38 45  2  0  0  0  0
 39 43  1  0  0  0  0
 40 44  2  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 42 46  2  0  0  0  0
 45 46  1  0  0  0  0
M  CHG  4   1  -1   2  -1   9   1  10   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00416

> <SMILES>
[I-].[I-].[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C40H48N2O6.2HI/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36;;/h9-14,21-24,31-32H,15-20H2,1-8H3;2*1H/q+2;;/p-2/t31-,32+;;/m0../s1

> <INCHI_KEY>
InChIKey=DIGFQJFCDPKEPF-OIUSMDOTSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
73.46490080021722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
906.160174118

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H48I2N2O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-1.8464105982768224

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MASS>
906.6279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.521151981799651

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.994155045322369

> <JCHEM_PKA_STRONGEST_BASIC>
-4.314769252011788

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
211.94179999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00416

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Metocurine Iodide

> <SYNONYMS>
Metocurine iodide; Metubine iodide

$$$$


name: 439
definition_checksum: 66e1952f96ca9827dcb544f9b43571a5
format: sdf
definition:
439
  Mrv0541 02231214412D          

 33 34  0  0  1  0            999 V2000
    8.5234    2.9833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.3168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5714   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8089    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 15  1  0  0  0  0
  2 32  1  0  0  0  0
 18  3  1  6  0  0  0
 25  4  1  6  0  0  0
  5 33  1  0  0  0  0
  6 33  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 26  2  0  0  0  0
 16 27  1  0  0  0  0
 17 24  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 33  1  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>
DB00439

> <SMILES>
COCC1=C(C2=CC=C(F)C=C2)C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)=C(C(C)C)N=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=SEERZIQQUAZTOL-ANMDKAQQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.23378509258512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
459.242101408

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H34FNO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
2.6681542381694316

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MASS>
459.5503

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.649338048923237

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.049301817086692

> <JCHEM_PKA_STRONGEST_BASIC>
5.579559433437144

> <JCHEM_POLAR_SURFACE_AREA>
99.88000000000001

> <JCHEM_REFRACTIVITY>
126.82320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cerivastatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00439

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Cerivastatin

> <BRANDS>
Baycol; Lipobay; Rivastatin

> <SALTS>
Cerivastatin sodium

$$$$


definition_checksum: 4ed1be946dd0283b4ce9d9f33050cbf4
format: sdf
definition:
  Mrv0541 04191212122D          

 24 26  0  0  1  0            999 V2000
    4.2917   -3.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0042   -4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -2.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917   -2.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.9167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0042   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -4.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -0.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -1.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -5.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -5.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417   -4.1042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10  7  1  0  0  0  0
  5 11  1  1  0  0  0
 12  2  2  0  0  0  0
 10 13  1  1  0  0  0
 14  7  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17  8  2  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  2  0  0  0  0
 24 22  2  0  0  0  0
  3  2  1  0  0  0  0
 15  9  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00447

> <SMILES>
N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1

> <INCHI_KEY>
InChIKey=JAPHQRWPEGVNBT-UTUOFQBUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.60508513430199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
349.082933722

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16ClN3O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-2.399644435030454

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
349.769

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.45187646319562

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.12617361557546

> <JCHEM_PKA_STRONGEST_BASIC>
7.438256529944699

> <JCHEM_POLAR_SURFACE_AREA>
112.73000000000002

> <JCHEM_REFRACTIVITY>
86.63750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loracarbef

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00447

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Loracarbef

> <SYNONYMS>
Loracarbef; Loracarbefum

> <BRANDS>
Lorabid; Lorafem; Lorbef

$$$$


name: 463
definition_checksum: 940a4c5d357dbfda2c288b268bafbbb0
format: sdf
definition:
463
  Mrv0541 02231214422D          

 14 14  0  0  0  0            999 V2000
    1.6500    0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  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
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00463

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)

> <INCHI_KEY>
InChIKey=FWJKNZONDWOGMI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.59640491517473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
198.100442324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-diethyl-1-methyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.9407708859999994

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MASS>
198.2191

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.74714049403917

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
49.148999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metharbital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00463

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Metharbital

> <SYNONYMS>
Metarbital; Metharbital; Metharbitalum

> <BRANDS>
Gemonil

$$$$


name: 505
definition_checksum: e0d82780abdc34db71594db5926a0015
format: sdf
definition:
505
  Mrv0541 02231214442D          

 23 24  0  0  1  0            999 V2000
    1.9058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7308    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00505

> <SMILES>
CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1

> <INCHI_KEY>
InChIKey=NPRHVSBSZMAEIN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.1692959678369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
318.279689779

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C21H36NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylazanium

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
0.2904066095282539

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MASS>
318.5166

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.689009313358827

> <JCHEM_PKA_STRONGEST_BASIC>
-3.372227326336848

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
111.22260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tridihexethyl

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00505

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Tridihexethyl

> <BRANDS>
Pathilon; Propethonum

$$$$


