# compounds

definition_checksum: 1cd9a5d5766a0c5980fbdf4edf7eb863
format: sdf
definition:
  Mrv0541 04191212122D          

 17 17  0  0  0  0            999 V2000
    0.6195   -3.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -3.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -1.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -3.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00418

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)

> <INCHI_KEY>
InChIKey=KQPKPCNLIDLUMF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.33288063009492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
238.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.0338319253333323

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
238.2829

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.148336438938342

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.47876687113238

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
62.64800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
secobarbital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00418

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Secobarbital

> <SYNONYMS>
(±)-secobarbital; 5-allyl-5-(1-methylbutyl)barbituric acid; Quinalbarbitone; Secobarbitalum; Secobarbitone

> <BRANDS>
Seconal

> <SALTS>
Secobarbital Sodium

$$$$


name: 419
definition_checksum: 18c87ebb7240c65fbd2d5b31a025cb0f
format: sdf
definition:
419
  Mrv0541 02231214402D          

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

> <DATABASE_ID>
DB00419

> <SMILES>
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1

> <INCHI_KEY>
InChIKey=UQRORFVVSGFNRO-UTINFBMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.98501992158001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
219.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H21NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-1.178796231

> <ALOGPS_LOGS>
0.18

> <JCHEM_MASS>
219.278

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.032374880430773

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.902158855063018

> <JCHEM_PKA_STRONGEST_BASIC>
8.49299815256285

> <JCHEM_POLAR_SURFACE_AREA>
84.16

> <JCHEM_REFRACTIVITY>
55.7427

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
miglustat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00419

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Miglustat

> <BRANDS>
Zavesca

> <SALTS>
Miglustat Hydrochloride

$$$$


name: 420
definition_checksum: 0a3670dee581c1a25c8a0a8be5aeec21
format: sdf
definition:
420
  Mrv0541 02231214402D          

 20 22  0  0  0  0            999 V2000
    3.6958   -2.3626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00420

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3

> <INCHI_KEY>
InChIKey=ZGUGWUXLJSTTMA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.741980402245964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
284.13471934

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[3-(10H-phenothiazin-10-yl)propyl]amine

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
3.9309555659999997

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
284.419

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.19697678662742

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.95150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
promazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00420

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Promazine

> <SYNONYMS>
Frenil; N,N-dimethyl-3-(10H-phenothiazin-10-yl)-propan-1-amine; Promazin; Promazina ; Promazina; Promazine; Promazinum

> <BRANDS>
Prazine; Sparine; Talofen

> <SALTS>
Promazine Hydrochloride

$$$$


name: 421
definition_checksum: 0c310618c569fcfab3a0077bb0a114a3
format: sdf
definition:
421
  Mrv0541 02231214402D          

 33 37  0  0  1  0            999 V2000
    3.0788   -0.3101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9017   -2.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427   -3.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976    3.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -1.5451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5392   -1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5392   -0.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0811   -2.3468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2537    0.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9682   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9682   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    0.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662   -1.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082   -3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2360   -3.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    2.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -0.6419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278    0.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  9  2  1  1  0  0  0
  2 24  1  0  0  0  0
  3 24  2  0  0  0  0
  4 27  2  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  6  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  1  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  6  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 16 20  1  0  0  0  0
 16 33  1  1  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 21 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00421

> <SMILES>
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=LXMSZDCAJNLERA-ZHYRCANASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.03434296313123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
416.202130202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H32O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,2'R,9'R,10'R,11'S,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-6'-ene-5,5'-dione

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.6367545773333334

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MASS>
416.573

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.00608572652376

> <JCHEM_PKA_STRONGEST_BASIC>
-4.881649136089588

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
113.50429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spironolactone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00421

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Spironolactone

> <SYNONYMS>
Espironolactona; Spironolactone; Spironolactonum; Spironolattone

> <BRANDS>
Aldactone; Osyrol; Spiresis; Spiretic; Spiroctan; Uractone; Verospiron; Xenalon

$$$$


name: 422
definition_checksum: 3593de804234a6e6a27a858661e317a8
format: sdf
definition:
422
  Mrv0541 02231214402D          

 17 18  0  0  1  0            999 V2000
    3.0791   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  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    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00422

> <SMILES>
COC(=O)C(C1CCCCN1)C1=CC=CC=C1

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

> <INCHI_KEY>
InChIKey=DUGOZIWVEXMGBE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.21029904690421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
233.141578857

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19NO2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.254935081666666

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
233.3062

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.088826845099911

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
66.72820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphenidate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00422

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Methylphenidate

> <SYNONYMS>
Methylphenidatum; Metilfenidato; MPH

> <BRANDS>
Concerta; Daytrana; Equasym XL; Metadate; Methylin; Quillivant; Quillivant XR; Ritalin

> <SALTS>
Methylphenidate Hydrochloride 

$$$$


name: 423
definition_checksum: c9301c5a791f02752473d6dcbf60e20c
format: sdf
definition:
423
  Mrv0541 02231214402D          

 17 17  0  0  1  0            999 V2000
    3.7935   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.0791   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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>
DB00423

> <SMILES>
COC1=CC=CC=C1OCC(O)COC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)

> <INCHI_KEY>
InChIKey=GNXFOGHNGIVQEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.275226498817677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
241.095022595

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.4450462073333332

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
241.2405

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.81327126592846

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.595917919817158

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3962357043964646

> <JCHEM_POLAR_SURFACE_AREA>
91.01

> <JCHEM_REFRACTIVITY>
59.067400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methocarbamol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00423

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methocarbamol

> <SYNONYMS>
(RS)-2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate; Méthocarbamol; Methocarbamolum; Metocarbamol; Metocarbamolo

> <BRANDS>
Bolaxin; Carbaflex; Delaxin; DoloVisan; Fubaxin; Lumirelax; Metocarbamol; Mioflex; Miorel; Musxan; Ortoton; Rebamol; Robaxin; Robaxin-750; Robinax; Sinaxar; Taspan

$$$$


definition_checksum: a90f9923aeb5fc922a000c3f58b94c6c
format: sdf
definition:
  Mrv0541 04191212122D          

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

> <DATABASE_ID>
DB00424

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1

> <INCHI_KEY>
InChIKey=RKUNBYITZUJHSG-FXUDXRNXSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.74108987462384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
289.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23NO3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.571241016666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MASS>
289.3694

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145740617562414

> <JCHEM_PKA_STRONGEST_BASIC>
9.3855618707585

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
80.81640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hyoscyamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00424

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hyoscyamine

> <SYNONYMS>
(−)-atropine; (−)-hyoscyamine; (S)-(−)-hyoscyamine; (S)-atropine; Daturin; Daturine; Duboisine; Hyoscyamin; Hyoscyamine; Hyoscyaminum; L-Hyoscyamine; L-Tropine Tropate; Tropine-L-tropate

> <BRANDS>
Acupaz; Anapaz; Anaspaz; Atropen; Boots Travel Calm; Buwecon; Cystospaz; Cytospaz; Donnamar; Egazil; Levbid; Levsin; Levsinex; NuLev; Symax

> <SALTS>
Hyoscyamine hydrobromide; Hyoscyamine sulfate

$$$$


name: 425
definition_checksum: fd7717ee51bdb9bce9ab68e0dce09d08
format: sdf
definition:
425
  Mrv0541 02231214402D          

 23 25  0  0  0  0            999 V2000
    3.4722    0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -1.9816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    1.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    0.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    1.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  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 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00425

> <SMILES>
CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3

> <INCHI_KEY>
InChIKey=ZAFYATHCZYHLPB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.06322364459639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
307.168462309

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.0176268213333337

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
307.3895

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.653587740811252

> <JCHEM_POLAR_SURFACE_AREA>
37.61000000000001

> <JCHEM_REFRACTIVITY>
93.58370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zolpidem

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00425

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Zolpidem

> <SYNONYMS>
Zolpidem; Zolpidemum

> <BRANDS>
Adormix; Ambien; Ambien CR; Bikalm; Dormizol; Edluar; Hypnogen; Intermezzo; Ivadal; Ivedal; Nasen; Nimadorm; Nottem; Stilnoct; Stilnox; Stilnox CR; Zolpimist; Zolsana; Zoltis

> <SALTS>
Zolpidem tartrate

$$$$


name: 426
definition_checksum: 37cae8320c583f53e5682710b0532ad0
format: sdf
definition:
426
  Mrv0541 02231214402D          

 23 24  0  0  0  0            999 V2000
    6.0423    1.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4005    1.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    2.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    0.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -1.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -2.8509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.3619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806   -0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985   -2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4913    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2078    1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476    3.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  2  0  0  0  0
  9 21  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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00426

> <SMILES>
CC(=O)OCC(CCN1C=NC2=CN=C(N)N=C12)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)

> <INCHI_KEY>
InChIKey=GGXKWVWZWMLJEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.82547944138288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
321.143704121

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(acetyloxy)methyl]-4-(2-amino-9H-purin-9-yl)butyl acetate

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.4836860169999998

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MASS>
321.3318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.700940442073367

> <JCHEM_PKA_STRONGEST_BASIC>
5.048475789934001

> <JCHEM_POLAR_SURFACE_AREA>
122.22

> <JCHEM_REFRACTIVITY>
81.53530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
famciclovir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00426

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Famciclovir

> <SYNONYMS>
Famciclovir; Famciclovirum; FCV

> <BRANDS>
Ezovir; Fambir; Famcino; Famcir; Famvir; Famvir Once; Fanclomax; Fanle; Microvir; Oravir; Pentavir; Penvir; Pixin; Virovir; Wan Qi; Weike

$$$$


name: 5282443
definition_checksum: a38e03ed69612102749643699061a030
format: sdf
definition:
5282443
  Mrv0541 02231214402D          

 21 23  0  0  0  0            999 V2000
    2.9558    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00427

> <SMILES>
CC1=CC=C(C=C1)C(=C/CN1CCCC1)\C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+

> <INCHI_KEY>
InChIKey=CBEQULMOCCWAQT-WOJGMQOQSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.094547664816986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
278.178298714

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridine

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.045153588666668

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
278.3914

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.635286307414153

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
98.5253

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triprolidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00427

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Triprolidine

> <SYNONYMS>
Tripolidina; Triprolidin; Triprolidine; Triprolidinum

> <BRANDS>
Anmin; Venen

> <SALTS>
Triprolidine Hydrochloride

$$$$


name: 428
definition_checksum: 91d1a158478fb4201dda5d6e3917f04b
format: sdf
definition:
428
  Mrv0541 02231214402D          

 18 18  0  0  1  0            999 V2000
    4.2365   -1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.6005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  6  0  0  0
 13  3  1  1  0  0  0
 15  4  1  1  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
 12  8  1  1  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00428

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1

> <INCHI_KEY>
InChIKey=ZSJLQEPLLKMAKR-GKHCUFPYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.742135245179043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
265.090999849

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15N3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-3-nitroso-1-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-2.7202855550000002

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MASS>
265.2206

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.495225806417498

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.42514615892902

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810236083276225

> <JCHEM_POLAR_SURFACE_AREA>
151.92000000000002

> <JCHEM_REFRACTIVITY>
55.955200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
streptozocin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00428

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Streptozocin

> <SYNONYMS>
Streptozocin; Streptozocine; Streptozocinum; Streptozotocin

> <BRANDS>
Zanosar

$$$$


definition_checksum: ac1c10a46fd42d6272ff0583504c6682
format: sdf
definition:
  Mrv0541 04191212122D          

 34 33  0  0  1  0            999 V2000
    4.1174  -13.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023  -12.9308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3888  -12.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023  -14.2657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3888  -15.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869  -13.1859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1014  -12.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159  -13.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6408  -13.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552  -12.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0697  -13.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842  -12.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986  -13.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986  -13.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2130  -12.7733    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3869  -14.0107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1014  -14.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159  -14.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2447  -14.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9592  -14.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6736  -14.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3881  -14.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1026  -14.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302  -14.4232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1235  -15.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9370  -15.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660  -10.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805  -11.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6950  -10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4095  -11.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1240  -10.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6950  -10.1685    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9160  -11.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7149  -11.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  1  4  1  0  0  0  0
  4 16  1  0  0  0  0
 16  6  1  0  0  0  0
  2  3  1  6  0  0  0
  4  5  1  1  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 24  1  0  0  0  0
 24 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  6  0  0  0
 26 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  2  15  -1  32   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00429

> <SMILES>
OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19+,21+;/m1./s1

> <INCHI_KEY>
InChIKey=UMMADZJLZAPZAW-OVXHCKHTSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.51008542656798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
489.330167485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H47NO8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium (5Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-3-methyloct-1-en-1-yl]cyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
2.891631085666665

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
489.6426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513956756173268

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3552946227378

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2709061809334172

> <JCHEM_POLAR_SURFACE_AREA>
100.82000000000001

> <JCHEM_REFRACTIVITY>
115.946

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboprost(1-); htris

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00429

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carboprost Tromethamine

> <SYNONYMS>
Carboprost; Methyldinoprost

> <BRANDS>
Carboprost; Deviprost; Hemabate; Prostin 15M; Prostinfenem; Prostodin; Tham

$$$$


definition_checksum: f5de12a97ef2e93a0f9532d48c3008e7
format: sdf
definition:
  Mrv0541 04191212122D          

 44 48  0  0  1  0            999 V2000
    8.0182   -7.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -7.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -7.1439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0182   -7.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5906   -8.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7327   -8.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3443   -8.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6768   -9.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838   -9.3734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8963   -8.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788   -6.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -6.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7327   -6.7313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -7.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   -7.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -7.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -7.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498   -6.7313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1920   -6.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7327   -9.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8761   -7.9689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -7.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -8.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   -7.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -7.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1616   -8.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498   -5.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -5.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -7.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   -9.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -7.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -5.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -5.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5158   -7.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182   -9.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -4.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -4.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -3.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -8.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0277   -6.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327   -6.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201   -8.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3 43  1  6  0  0  0
 13  4  1  0  0  0  0
  4 42  1  6  0  0  0
 21  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
 15  6  2  0  0  0  0
 20  6  1  0  0  0  0
 10  7  1  0  0  0  0
 35  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 14 12  1  0  0  0  0
 28 12  2  0  0  0  0
 24 13  1  0  0  0  0
 19 14  2  0  0  0  0
 22 14  1  0  0  0  0
 24 15  1  0  0  0  0
 26 15  1  0  0  0  0
 18 16  1  0  0  0  0
 29 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 27  1  6  0  0  0
 25 19  1  0  0  0  0
 34 19  1  0  0  0  0
 30 20  2  0  0  0  0
 36 20  1  0  0  0  0
 26 21  1  0  0  0  0
 23 22  2  0  0  0  0
 31 23  1  0  0  0  0
 31 25  2  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 41 31  1  0  0  0  0
 39 32  2  0  0  0  0
 38 33  1  0  0  0  0
 38 37  2  0  0  0  0
 40 37  1  0  0  0  0
 39 37  1  0  0  0  0
  2 44  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00430

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1

> <INCHI_KEY>
InChIKey=PWAUCHMQEXVFJR-PMAPCBKXSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
58.79149214481376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
612.120936542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H24N8O7S2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.21811003762267245

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
612.637

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.259875582999793

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.473558708488723

> <JCHEM_PKA_STRONGEST_BASIC>
2.6552007141302942

> <JCHEM_POLAR_SURFACE_AREA>
212.75999999999996

> <JCHEM_REFRACTIVITY>
164.81369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefpiramide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00430

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefpiramide

> <SYNONYMS>
Cefpiramide; Cefpiramido; Cefpiramidum

> <SALTS>
Cefpiramide Sodium

$$$$


definition_checksum: 7c13dac00f5cc33edffa396dc3bed65b
format: sdf
definition:
  Mrv0541 04191212122D          

 12 12  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  1  0  0  0
  6  8  1  6  0  0  0
  1  9  1  1  0  0  0
  2 10  1  6  0  0  0
  4 11  1  1  0  0  0
  5 12  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00431

> <SMILES>
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+

> <INCHI_KEY>
InChIKey=JLYXXMFPNIAWKQ-GNIYUCBRSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.083626690760646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
287.860066434

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3r,4R,5S,6r)-1,2,3,4,5,6-hexachlorocyclohexane

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.345541484

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
290.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
54.081

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lindane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00431

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Lindane

> <SYNONYMS>
gamma-BHC; gamma-HCH; gamma-Hexachlorocyclohexane; Gammallin; Gammaxene; Lindan; γ-hexachlorocyclohexane; γ-Hexachlorzyklohexan; γ-lindane

> <BRANDS>
Gamene; Kwell; Scabene

$$$$


name: 432
definition_checksum: ea862b40f9d7ecfddd207ef9678c4c9b
format: sdf
definition:
432
  Mrv0541 02231214402D          

 20 21  0  0  1  0            999 V2000
    4.9205    1.2428    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3699    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.6718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6665   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
 12  5  1  1  0  0  0
  6 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 19  2  0  0  0  0
 11  9  1  6  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00432

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
InChIKey=VSQQQLOSPVPRAZ-RRKCRQDMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.074149718395166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
296.062006087

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11F3N2O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.7546264969999998

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MASS>
296.1999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907878998150686

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.59857689451916

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835895525817

> <JCHEM_POLAR_SURFACE_AREA>
99.09999999999998

> <JCHEM_REFRACTIVITY>
56.3445

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00432

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trifluridine

> <SYNONYMS>
5-(Trifluoromethyl)deoxyuridine; 5-Trifluoromethyl-2-deoxyuridine; F₃T; TFT; Trifluoromethyldeoxyuridine; Trifluorothymidine; Trifluridin; Trifluridina; Trifluridine; Trifluridinum

> <BRANDS>
Thilol; Triflumann; Trifluridine; Triherpine; Virophta; Viroptic

$$$$


name: 433
definition_checksum: ec32e50936d56761a568dc9163cc3cd0
format: sdf
definition:
433
  Mrv0541 02231214402D          

 25 28  0  0  0  0            999 V2000
    7.8100   -0.9572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -2.5606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    2.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    2.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  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 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00433

> <SMILES>
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3

> <INCHI_KEY>
InChIKey=WIKYUJGCLQQFNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.765602857204286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
373.13794618

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24ClN3S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.382119821333332

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
373.943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.388642016898718

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
109.80640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prochlorperazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00433

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Prochlorperazine

> <SYNONYMS>
Capazine; Chlormeprazine; Chloropernazine; Emetiral; Prochlorperazin; Prochlorpérazine; Prochlorperazinum; Prochlorpermazine; Prochlorpromazine; Procloperazine; Proclorperazina

> <BRANDS>
Buccastem; Compazine; Compro; Emetiral; Stemetil; Stemzine; Volimin

> <SALTS>
Prochlorperazine edisylate; Prochlorperazine maleate

$$$$


name: 434
definition_checksum: 37f366fe4acba36d0bc6f14ff0e6a528
format: sdf
definition:
434
  Mrv0541 02231214402D          

 22 25  0  0  0  0            999 V2000
    4.0285   -1.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00434

> <SMILES>
CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3

> <INCHI_KEY>
InChIKey=JJCFRYNCJDLXIK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16864145048664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
287.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene}piperidine

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.382841646999999

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
287.3981

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.049354685511974

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
105.17420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyproheptadine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00434

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cyproheptadine

> <SYNONYMS>
1-methyl-4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidine; 1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)piperidine; 5-(1-methylpiperidylidene-4)-5H-dibenzo(a,d)cyclopheptene; Axoprol; Ciproheptadina; Cyproheptadin; Cyproheptadine; Cyproheptadinum; Dihexazin; Glutodina

> <BRANDS>
Apeplus; Apitup; Biohept; Ciplactin; Cipractine; Ciproheptadina; Ciprovit; Ciptadine; Cyheptine; Cyllermin; Periactin; Periactine; Periatin; Reactin

> <SALTS>
Cyproheptadine Hydrochloride

$$$$


definition_checksum: 7b8b7815d7a55dee51c62e50060e1a17
format: sdf
definition:
  Mrv0541 02231214402D          

  2  1  0  0  0  0            999 V2000
   -0.4125    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  RAD  1   2   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00435

> <SMILES>
[N]=O

> <INCHI_IDENTIFIER>
InChI=1S/NO/c1-2

> <INCHI_KEY>
InChIKey=MWUXSHHQAYIFBG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
1.6908497027346385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
29.997988627

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitroso

> <JCHEM_LOGP>
-0.3514

> <JCHEM_MASS>
30.0061

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9121689657156256

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
2.8858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nitric oxide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00435

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nitric Oxide

> <SYNONYMS>
EDRF; endothelium-derived relaxing factor; Mononitrogen monoxide; nitrogen monooxide

> <BRANDS>
INOmax

$$$$


name: 436
definition_checksum: 3f371332215d5e396d18229350b5121d
format: sdf
definition:
436
  Mrv0541 02231214412D          

 27 29  0  0  1  0            999 V2000
    3.7934   -1.3862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207   -1.6248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548   -0.0253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867    1.0304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486    1.1366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -2.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548   -1.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -2.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486   -2.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207    0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00436

> <SMILES>
NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)

> <INCHI_KEY>
InChIKey=HDWIHXWEUNVBIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.917354169529034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
421.037781946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14F3N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.6983960133333333

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MASS>
421.415

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.099227129149186

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.043274240517011

> <JCHEM_PKA_STRONGEST_BASIC>
-3.094639602803892

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
93.68460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bendroflumethiazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00436

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bendroflumethiazide

> <SYNONYMS>
Bendrofluazide; Bendroflumethiazid; Bendrofluméthiazide; Bendroflumethiazidum; Bendroflumetiazida

> <BRANDS>
Aprinox; Centyl; Naturetin; Neo-Naclex; Salures

$$$$


name: 437
definition_checksum: 95441025234c745439035df96b2c853b
format: sdf
definition:
437
  Mrv0541 02231214412D          

 10 11  0  0  0  0            999 V2000
    2.3645    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00437

> <SMILES>
O=C1N=CN=C2NNC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)

> <INCHI_KEY>
InChIKey=OFCNXPDARWKPPY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.665587273192898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
136.03851077

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H,2H,4H-pyrazolo[3,4-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-1.7583063776666668

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
136.1115

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.529859254148572

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.828742070600279

> <JCHEM_PKA_STRONGEST_BASIC>
2.5670119659248782

> <JCHEM_POLAR_SURFACE_AREA>
65.85

> <JCHEM_REFRACTIVITY>
54.24260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allopurinol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00437

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Allopurinol

> <SYNONYMS>
4-HPP; 4-Hydroxypyrazolopyrimidine; Allopurinolum; Alopurinol

> <BRANDS>
Adenock; Allohexal; Alloril; Aloprim; Aluron; Milurit; Progout; Zyloprim; Zyloric; Zyrik

> <SALTS>
Allopurinol Sodium

$$$$


name: 438
definition_checksum: 0cba1833a96c1c2d1c54b560372940fc
format: sdf
definition:
438
  Mrv0541 02231214412D          

 38 41  0  0  1  0            999 V2000
    5.2223    0.6701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8605    0.2613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    2.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.5576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9369    3.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7178   -0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697   -3.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4902   -2.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    0.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5152   -0.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8248    1.1034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1692    1.6987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686    1.0792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5276    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5026   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6487    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    0.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 18  2  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8 36  1  0  0  0  0
  9 36  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 17 11  1  1  0  0  0
 11 24  1  0  0  0  0
 12 22  1  0  0  0  0
 12 26  2  0  0  0  0
 12 27  1  0  0  0  0
 13 25  2  0  0  0  0
 14 28  1  0  0  0  0
 14 37  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  6  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 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  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  CHG  2   4  -1  12   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00438

> <SMILES>
[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1

> <INCHI_KEY>
InChIKey=ORFOPKXBNMVMKC-DWVKKRMSSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
51.05687027305248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
546.099138468

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22N6O7S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-4.1217156526121475

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
546.576

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.159095320990166

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.768974344324722

> <JCHEM_PKA_STRONGEST_BASIC>
4.260694570217112

> <JCHEM_POLAR_SURFACE_AREA>
191.22

> <JCHEM_REFRACTIVITY>
143.8809

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftazidime

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00438

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ceftazidime

> <SYNONYMS>
Ceftazidim; Ceftazidima; Ceftazidime; Ceftazidimum

> <BRANDS>
Cefzim; Ceptaz; Fortaz; Fortum; Tazicef; Tazidime; Veltadim

> <SALTS>
Ceftazidime pentahydrate

$$$$


name: 440
definition_checksum: 602c7d06fc936877f88d26010caff7a8
format: sdf
definition:
440
  Mrv0541 02231214412D          

 21 22  0  0  0  0            999 V2000
    6.3799    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  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>
DB00440

> <SMILES>
COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

> <INCHI_KEY>
InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.713702230056416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
290.137890462

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.2839073299999995

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
290.3177

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.33440529178666

> <JCHEM_PKA_STRONGEST_BASIC>
7.156319189418069

> <JCHEM_POLAR_SURFACE_AREA>
105.50999999999999

> <JCHEM_REFRACTIVITY>
81.5094

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethoprim

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00440

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trimethoprim

> <SYNONYMS>
Trimethoprim; Triméthoprime; Trimethoprimum; Trimetoprima

> <BRANDS>
Alprim; Catin; Eumi; Inflamnil; Lannacher; Lariago; Meprim; Metipine; Monotrim; Motrim; Primsol; Proloprim; Trimpex; Triprim

$$$$


name: 441
definition_checksum: 6e4a098e81684a406db7504357d71dc0
format: sdf
definition:
441
  Mrv0541 02231214412D          

 18 19  0  0  1  0            999 V2000
    5.1206   -1.3156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209   -0.3932    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -2.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    1.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    2.7242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -1.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3361   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -1.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6685   -0.5758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7711   -2.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    1.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 10  4  1  6  0  0  0
  5 14  1  0  0  0  0
  6 16  2  0  0  0  0
 13  7  1  1  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  1  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00441

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1

> <INCHI_KEY>
InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.453914981710017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
263.071762265

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11F2N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-1.466539628

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MASS>
263.1981

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.678672317989776

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.51706980194467

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2568558951684876

> <JCHEM_POLAR_SURFACE_AREA>
108.37999999999998

> <JCHEM_REFRACTIVITY>
53.2503

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gemcitabine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00441

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gemcitabine

> <SYNONYMS>
Gemcitabin; Gemcitabina; Gemcitabine; Gemcitabinum

> <BRANDS>
Abine; Abingem; Acytabin; Celgem; Celzar; Cytogem; Daplax; Dercin; Eriogem; Fotinex; Gebina; Gembio; Gemita; Gemzar; Gezt; Gitrabin; Gramagen; Jemta; Nallian; Oncogem; Ribozar; Tabin; Xtroz

> <SALTS>
Gemcitabine Hydrochloride

$$$$


name: 442
definition_checksum: df3dada63091819f308f0ba82d26f911
format: sdf
definition:
442
  Mrv0541 02231214412D          

 20 22  0  0  1  0            999 V2000
    5.0221    2.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -0.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -1.9044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.2076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0598    1.2862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2757    1.5425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7896    0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 14  1  0  0  0  0
  3 19  2  0  0  0  0
  9  4  1  1  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  1  0  0  0
 11 12  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00442

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1

> <INCHI_KEY>
InChIKey=QDGZDCVAUDNJFG-FXQIFTODSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.308722207267255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
277.117489371

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.4446591723333337

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MASS>
277.2792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.64255089215305

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.003302101181076

> <JCHEM_PKA_STRONGEST_BASIC>
2.7731139288504045

> <JCHEM_POLAR_SURFACE_AREA>
125.75999999999999

> <JCHEM_REFRACTIVITY>
71.0008

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
entecavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00442

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Entecavir

> <SYNONYMS>
Entecavir; Entecavirum

> <BRANDS>
Baraclude; Barcavir; Caavirel; Entaliv; Teviral

$$$$


name: 443
definition_checksum: ec0becfef49c504539e1346cd88c7706
format: sdf
definition:
443
  Mrv0541 02231214412D          

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

> <DATABASE_ID>
DB00443

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=UREBDLICKHMUKA-DVTGEIKXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.877492310633286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
392.199902243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29FO5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6815696796666673

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
392.4611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.479946732889243

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.42373529494919

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330175673865819

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
102.49289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betamethasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00443

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Betamethasone

> <SYNONYMS>
16β-Methyl-1,4-pregnadiene-9α-fluoro-11β,17α,21-triol-3,20-dione; 9-Fluoro-16β-methylprednisolone; 9α-Fluoro-16β-methylprednisolone; beta-Methasone alcohol; Betadexamethasone; Betametasona; Betamethasone; Betamethasonum

> <BRANDS>
Bentelan; Betnovate; Celestamine; Celestone; DIPROLENE; Diprosone; Fucibet; LUXIQ; Procort; Rinderon

> <SALTS>
Betamethasone dipropionate; Betamethasone sodium phosphate; Betamethasone valerate

$$$$


name: 444
definition_checksum: 56a51b7a86690aa4aab764a204d15eb0
format: sdf
definition:
444
  Mrv0541 02231214412D          

 50 57  0  0  1  0            999 V2000
    3.5771    4.2067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393    0.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    2.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -0.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938    2.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -3.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -4.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -1.2829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.2829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.1079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235   -0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    1.6047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    1.1922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.1922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4857   -2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234   -3.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    2.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -4.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    4.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    4.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -0.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687   -1.5505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    1.9302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    0.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  1 44  1  0  0  0  0
 17  2  1  1  0  0  0
 23  2  1  1  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  1  0  0  0  0
  5 36  1  0  0  0  0
  6 22  2  0  0  0  0
 25  7  1  6  0  0  0
  8 33  1  0  0  0  0
  8 36  1  0  0  0  0
 27  9  1  1  0  0  0
 10 31  1  0  0  0  0
 10 39  1  0  0  0  0
 11 32  1  0  0  0  0
 11 39  1  0  0  0  0
 12 37  1  0  0  0  0
 12 45  1  0  0  0  0
 13 38  1  0  0  0  0
 13 46  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 47  1  6  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 48  1  1  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  6  0  0  0
 19 20  1  0  0  0  0
 19 29  2  0  0  0  0
 20 30  2  0  0  0  0
 23 25  1  0  0  0  0
 24 34  2  0  0  0  0
 24 35  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  1  0  0  0
 28 33  1  0  0  0  0
 28 50  1  6  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 34 38  1  0  0  0  0
 35 37  2  0  0  0  0
 36 41  1  0  0  0  0
 37 40  1  0  0  0  0
 38 40  2  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00444

> <SMILES>
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])COC(O[C@@]2([H])[C@H](O)[C@H]1O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31?,32-/m0/s1

> <INCHI_KEY>
InChIKey=NRUKOCRGYNPUPR-PSZSYXFXSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
65.79977288265849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
656.1563618

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H32O13S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R,15R,16S)-16-{[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.784029192333334

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MASS>
656.654

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.275460152375853

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.329948671524686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6857288563510577

> <JCHEM_POLAR_SURFACE_AREA>
160.82999999999998

> <JCHEM_REFRACTIVITY>
155.6094999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11R,15R,16S)-16-{[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00444

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Teniposide

> <SYNONYMS>
Epidophyllotoxin; Teniposid; Téniposide; Teniposido; Teniposidum

> <BRANDS>
Bang Lai; Vumon

$$$$


name: 445
definition_checksum: c3f5b6838bebe726324c9b75a97fa1e9
format: sdf
definition:
445
  Mrv0541 02231214412D          

 39 43  0  0  1  0            999 V2000
    4.9345    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677   -2.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    2.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769   -2.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -2.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193   -2.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3351    0.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    2.9074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -0.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1774   -1.6921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1774   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    0.8368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2344    1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    2.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8056    1.6782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7960    0.8533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3769   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524   -1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0914   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0914   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   -2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764   -1.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3445   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3445   -2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1232   -0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1232   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0446    0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
 19  1  1  6  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
 14  3  1  6  0  0  0
 22  4  1  6  0  0  0
  5 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  2  0  0  0  0
  8 30  1  0  0  0  0
  9 31  2  0  0  0  0
 10 32  2  0  0  0  0
 11 35  1  0  0  0  0
 11 39  1  0  0  0  0
 21 12  1  1  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 29  1  1  0  0  0
 24 27  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00445

> <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1

> <INCHI_KEY>
InChIKey=AOJJSUZBOXZQNB-VTZDEGQISA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.88131441703695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
543.174060775

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H29NO11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10S)-10-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.9164216415385819

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
543.5193

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.02035317339782

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.530879900606058

> <JCHEM_PKA_STRONGEST_BASIC>
8.935690197370455

> <JCHEM_POLAR_SURFACE_AREA>
206.07

> <JCHEM_REFRACTIVITY>
134.59369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epirubicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00445

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Epirubicin

> <SYNONYMS>
4'-Epiadriamycin; Epiadriamycin; Epirubicina; Epirubicine; Epirubicinum; Pidorubicina; Pidorubicine; Pidorubicinum

> <BRANDS>
Ellence; Epirubicin Ebewe; Pharmorubicin

$$$$


definition_checksum: 8b24a6b756127b787dc23c385fac7111
format: sdf
definition:
  Mrv0541 04191212122D          

 20 20  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  CHG  2  14   1  17  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00446

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1

> <INCHI_KEY>
InChIKey=WIIZWVCIJKGZOK-RKDXNWHRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.083065806597737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
322.012326918

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12Cl2N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.8787034880000002

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MASS>
323.129

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.587750033412025

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.494317415220007

> <JCHEM_PKA_STRONGEST_BASIC>
-2.79485022158514

> <JCHEM_POLAR_SURFACE_AREA>
115.37999999999997

> <JCHEM_REFRACTIVITY>
73.2007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloramphenicol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00446

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chloramphenicol

> <SYNONYMS>
Chlornitromycin; Laevomycetinum; Levomicetina; Levomycetin

> <BRANDS>
Brochlor; Chloramex; Chlorocid; Chlorocol; Chloromycetin; Chlorsig; Fenicol; Globenicol; Halomycetin; Oleomycetin; Sificetina

$$$$


name: 448
definition_checksum: a99223ca5661cd717cd40e1244ed95bb
format: sdf
definition:
448
  Mrv0541 02231214412D          

 25 27  0  0  1  0            999 V2000
    5.1662    1.2111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768   -2.0593    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057   -1.2343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038   -2.3613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.8751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.5472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00448

> <SMILES>
CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

> <INCHI_KEY>
InChIKey=MJIHNNLFOKEZEW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.59069533683164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
369.075882012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14F3N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methane}sulfinyl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.0328552366666672

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MASS>
369.361

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.3027433038363

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.346710249119909

> <JCHEM_PKA_STRONGEST_BASIC>
4.162938764258435

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
87.608

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00448

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lansoprazole

> <SYNONYMS>
Lansoprazol; Lansoprazole; Lansoprazolum

> <BRANDS>
Agopton; Bamalite; Lansoloc; Lanzol; Lanzopral; Lanzopran; Limpidex; Monolitum; Ogast; Ogastro; Opiren; Prevacid; Prevacid 24HR; Prevacid IV; Prevacid Solutab; Prosogan; Takepron; Ulpax; Zoprol; Zoton

$$$$


name: 449
definition_checksum: d6ddc4bf5e0929367b16d95c08bebe37
format: sdf
definition:
449
  Mrv0541 02231214412D          

 25 25  0  0  1  0            999 V2000
    5.2224    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.2375    0.0000 O   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
    7.3659   -2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0000    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
    4.5080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2375    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
    7.3659   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  2  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00449

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3

> <INCHI_KEY>
InChIKey=OCUJLLGVOUDECM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.6466263123802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
351.204573043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H29NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2,2-dimethylpropanoyl)oxy]-5-[1-hydroxy-2-(methylamino)ethyl]phenyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.714854507000001

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
351.4373

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.000170168929397

> <JCHEM_PKA_STRONGEST_BASIC>
9.327951960406976

> <JCHEM_POLAR_SURFACE_AREA>
84.86

> <JCHEM_REFRACTIVITY>
94.93809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipivefrin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00449

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dipivefrin

> <SYNONYMS>
Dipivalyl Epinephrine ; Dipivefrin; Dipivefrina; Dipivéfrine; Dipivefrinum; Pro-Epinephrine

> <BRANDS>
AKPro; D Epifrin; Diopine; Pivalephrine; Propine; Thilodrin

> <SALTS>
Dipivefrin Hydrochloride

$$$$


name: 450
definition_checksum: ce074291c4c46b9e543d001b8e8aca09
format: sdf
definition:
450
  Mrv0541 02231214412D          

 28 31  0  0  1  0            999 V2000
    7.7808    4.6060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -3.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -0.4394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -4.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0120    2.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4610    2.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    3.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0755    3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
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  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
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  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
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  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  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>
DB00450

> <SMILES>
FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)

> <INCHI_KEY>
InChIKey=RMEDXOLNCUSCGS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.3066440486233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
379.169605168

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22FN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.0142579719999993

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
379.4274

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.39232084224053

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.716239218813474

> <JCHEM_PKA_STRONGEST_BASIC>
6.752009789867521

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
109.51730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
droperidol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00450

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Droperidol

> <SYNONYMS>
Droperidol; Dropéridol; Droperidolo; Droperidolum

> <BRANDS>
Dehydrobenzperidol; Dridol; Droleptan; Dropedol; Dropel; Droperdal; Droperidols; Inapsine; Xomolix

$$$$


name: 451
definition_checksum: 1c03730ae7d0d0dd75aeed730ff928f8
format: sdf
definition:
451
  Mrv0541 02231214412D          

 24 25  0  0  1  0            999 V2000
    4.9509    0.6683    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6683    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4933    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.9683    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  8 24  1  0  0  0  0
 11  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00451

> <SMILES>
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=XUIIKFGFIJCVMT-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.40155461610982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
776.686681525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H11I4NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
3.727307065150786

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MASS>
776.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.426761076903324

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2733674568179616

> <JCHEM_PKA_STRONGEST_BASIC>
9.433364269994815

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
126.78799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levothyroxine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00451

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Levothyroxine

> <SYNONYMS>
3,3',5,5'-Tetraiodo-L-thyronine; L-T4; L-Thyroxine; O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine; T4

> <BRANDS>
Eltroxin; Euthyrox; Eutirox; Letrox; Levaxin; Levothroid; Levothyrox; Levoxyl; Novothyrox; Oroxine; Synthroid; Thyrax; Tirosint; Unithroid

> <SALTS>
Levothyroxine Sodium

$$$$


name: 452
definition_checksum: 99cb2b1421841e1171bec4b9db501f96
format: sdf
definition:
452
  Mrv0541 02231214412D          

 42 45  0  0  1  0            999 V2000
    6.6349   -0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030   -0.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5781    1.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638   -1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -1.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8836    1.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225    1.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    0.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8902    3.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8111   -0.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8601    2.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -3.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638   -2.8358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    0.2432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2493    3.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -3.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0095    0.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349   -1.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9203   -1.5982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9203   -2.4232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3493   -1.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3493   -2.4232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6349   -2.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3493    0.0518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2426    1.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4356    0.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6551    0.3293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3808   -1.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9684   -0.4712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1433   -0.4712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3986    1.8838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7308   -1.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1433   -1.9002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7341    2.6375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5547    2.7237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4756    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    2.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7040    1.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7308   -2.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1890    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
 26  1  1  1  0  0  0
 21  2  1  1  0  0  0
 30  2  1  1  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
 27  4  1  6  0  0  0
 33  4  1  6  0  0  0
 23  5  1  1  0  0  0
  6 30  1  0  0  0  0
  6 35  1  0  0  0  0
  7 33  1  0  0  0  0
  7 40  1  0  0  0  0
 28  8  1  6  0  0  0
 32  9  1  6  0  0  0
 34 10  1  1  0  0  0
 37 11  1  1  0  0  0
 12 38  1  0  0  0  0
 39 13  1  6  0  0  0
 22 14  1  6  0  0  0
 24 15  1  6  0  0  0
 31 16  1  1  0  0  0
 36 17  1  6  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 38  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 41  1  6  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 42  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00452

> <SMILES>
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

> <INCHI_KEY>
InChIKey=PGBHMTALBVVCIT-VCIWKGPPSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
60.86944937466069

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
614.312285588

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H46N6O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-8.415177746000001

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MASS>
614.6437

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
6

> <JCHEM_PKA>
13.193966104089196

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.29108347065852

> <JCHEM_PKA_STRONGEST_BASIC>
9.968574453874519

> <JCHEM_POLAR_SURFACE_AREA>
353.10999999999996

> <JCHEM_REFRACTIVITY>
135.9002999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
framycetin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00452

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Framycetin

> <SYNONYMS>
Fradiomycin B; Framicetina; Framycetin; Framycétine; Framycetinum; Neomycin B

> <BRANDS>
Isofra; Izofra; Leukase N; Pola; Sofra-Tulle; Soframycin; Soframycine

> <SALTS>
Framycetin sulfate

$$$$


definition_checksum: 098d08a09abd7af34d4713b6cba1b469
format: sdf
definition:
 
  Mrv0541 02231214412D          
 
 37 40  0  0  1  0            999 V2000
    3.0938  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2372  -13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6661  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -14.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3806  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6661  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8082  -12.3751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -15.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661  -15.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -15.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374  -14.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488  -14.4473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9449  -14.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6488  -14.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5371  -15.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374  -13.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239  -12.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516  -12.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -12.3751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730  -11.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020  -11.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  6 19  1  0  0  0  0
  3 20  1  0  0  0  0
  7 21  2  0  0  0  0
 11 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  2  0  0  0  0
 17 29  1  0  0  0  0
 10 30  1  6  0  0  0
 10 31  1  1  0  0  0
  9 32  1  6  0  0  0
 13 33  1  6  0  0  0
 18 34  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 12 37  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00453

> <SMILES>
[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1

> <INCHI_KEY>
InChIKey=GJGDLRSSCNAKGL-KMVLDZISSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.28660430849736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
508.124858115

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H25ClN2O9

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-3.2647724806416107

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
508.906

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.395693087131214

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.01265563181428142

> <JCHEM_PKA_STRONGEST_BASIC>
8.229471529908187

> <JCHEM_POLAR_SURFACE_AREA>
187.85999999999999

> <JCHEM_REFRACTIVITY>
124.99159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clomocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00453

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clomocycline

> <SYNONYMS>
Chlormethylenecycline; Clomociclina; Clomocyclinum

$$$$


name: 454
definition_checksum: 5daef27654deb3a110100e7dc7dc5eae
format: sdf
definition:
454
  Mrv0541 02231214412D          

 18 19  0  0  0  0            999 V2000
    2.8876    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    1.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  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
  4 10  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
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00454

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2/c1-3-18-14(17)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=XADCESSVHJOZHK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.088457270759086

> <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>
ethyl 1-methyl-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.455800395999999

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
247.3327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.159623182152663

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
72.4837

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meperidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00454

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pethidine

> <SYNONYMS>
Isonipecaïne; Meperidine; Pethidin; Péthidine; Pethidinum; Petidina; Petydyna; Sauteralgyl; Spasmedal; Spasmodolin

> <BRANDS>
Demerol; Dolantin; Dolcontral; Dolosal; Dolsin; Lydol; Mialgin; Petidin

> <SALTS>
Meperidine hydrochloride; Pethidine hydrochloride

$$$$


name: 455
definition_checksum: 4c7fbeb060fd61188fbb6b5a34f76bed
format: sdf
definition:
455
  Mrv0541 02231214412D          

 27 30  0  0  0  0            999 V2000
    1.6500    2.6662    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -2.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -2.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801    1.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    3.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    3.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5600    2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1944    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032    1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448   -3.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  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
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00455

> <SMILES>
CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3

> <INCHI_KEY>
InChIKey=JCCNYMKQOSZNPW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.674891946302814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
382.144805697

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-{13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene}piperidine-1-carboxylate

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.554579307

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
382.883

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.333617086511285

> <JCHEM_POLAR_SURFACE_AREA>
42.43

> <JCHEM_REFRACTIVITY>
116.9769

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loratadine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00455

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Loratadine

> <SYNONYMS>
Loratadina; Loratadinum

> <BRANDS>
Aerotina; Alavert; Biloina; Civeran; Claritin; Fristamin; Histaloran; Lomilan; Loracert; Loradex; Loranox; Lorastine; Loratadine antihistamine; Loratyne; Loritine; Nularef; Restamine; Roletra; Sensibit

$$$$


name: 456
definition_checksum: 73ff1988df30678581d1f8211e9b6960
format: sdf
definition:
456
  Mrv0541 02231214412D          

 27 29  0  0  1  0            999 V2000
    5.2224   -1.2711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8251   -0.8378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510    0.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3635   -0.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -1.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.8586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7688   -0.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7688   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7305   -1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278   -1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1679   -2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8608   -1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6489   -0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -1.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 10  1  1  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00456

> <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1

> <INCHI_KEY>
InChIKey=XIURVHNZVLADCM-IUODEOHRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.22362559008537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
396.044977634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16N2O6S2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.016272906666666753

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
396.438

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.75078639741283

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6259069250057236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2600615494762066

> <JCHEM_POLAR_SURFACE_AREA>
113.01

> <JCHEM_REFRACTIVITY>
93.79400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefalotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00456

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefalotin

> <SYNONYMS>
Cefalothin; Cefalotina; Cefalotine; Cefalotinum; Cephalothin; Cephalotin

> <BRANDS>
Coaxin; Keflin

> <SALTS>
Cefalotin Sodium

$$$$


name: 457
definition_checksum: d95676b38b748261cd9b72cb760c593f
format: sdf
definition:
457
  Mrv0541 02231214412D          

 28 31  0  0  0  0            999 V2000
    3.6702    2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    0.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1550    0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1550   -1.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426   -2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9571   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9571   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6946    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6946   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8711   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00457

> <SMILES>
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)

> <INCHI_KEY>
InChIKey=IENZQIKPVFGBNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.488823493372315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
383.159354185

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N5O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6505164626666664

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
383.4011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.2429429338165505

> <JCHEM_POLAR_SURFACE_AREA>
106.95

> <JCHEM_REFRACTIVITY>
104.4981

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prazosin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00457

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Prazosin

> <SYNONYMS>
Prazosina; Prazosine; Prazosinum

> <BRANDS>
Hypovase; Minipress; Minipress Xl; Pressin; Vasoflex

> <SALTS>
Prazosin Hydrochloride

$$$$


name: 458
definition_checksum: 33909f06edbbdcbb508876749a6c3723
format: sdf
definition:
458
  Mrv0541 02231214412D          

 21 23  0  0  0  0            999 V2000
    3.8680    0.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -1.6597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  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  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>
DB00458

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3

> <INCHI_KEY>
InChIKey=BCGWQEUPMDMJNV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39166384709877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
280.193948778

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.278568794333333

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
280.4073

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196977071904843

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
90.60560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imipramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00458

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Imipramine

> <SYNONYMS>
Imipramin; Imizine; N-(γ-dimethylaminopropyl)iminodibenzyl

> <BRANDS>
Antidep; Depsonil; Depsonil-PM; Elamin; Fronil; Imidol; Imipramin Dak; Imiprex; Pramin; Tofranil; TOFRANIL-PM

> <SALTS>
Imipramine Hydrochloride; Imipramine Pamoate

$$$$


definition_checksum: 24f772327c35c28f7feb7c0b785b2f66
format: sdf
definition:
  Mrv0541 04191212122D          

 24 24  0  0  0  0            999 V2000
   -2.3125    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    0.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    2.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    1.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 17  1  0  0  0  0
 17  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 21  1  0  0  0  0
 21 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 23 16  2  0  0  0  0
 16 19  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  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>
DB00459

> <SMILES>
COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+

> <INCHI_KEY>
InChIKey=IHUNBGSDBOWDMA-AQFIFDHZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.543934520218215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
326.188194698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
5.5870487256666665

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MASS>
326.4293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.011075936120913

> <JCHEM_PKA_STRONGEST_BASIC>
-4.820120196843592

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
104.16649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acitretin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00459

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acitretin

> <BRANDS>
Neotigason; Soriatane

$$$$


definition_checksum: 1327f2d30b5ccb5ece6e114ecf10ab9b
format: sdf
definition:
  Mrv0541 02231214422D          

 53 58  0  0  1  0            999 V2000
    5.6007    3.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    2.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650    5.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305    4.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -0.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7152   -5.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554   -4.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006    0.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4881   -0.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670   -0.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283   -1.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    2.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8461    2.9483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1135    2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4627    2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    3.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5552    2.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1307    3.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    4.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199   -0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628   -0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348   -0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -1.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    3.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153   -2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2156   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898   -1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412   -2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621   -3.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498    5.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8935   -1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302   -3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0153   -4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 38  1  0  0  0  0
  2 22  2  0  0  0  0
  3 26  1  0  0  0  0
  3 46  1  0  0  0  0
  4 26  2  0  0  0  0
  5 49  1  0  0  0  0
  5 53  1  0  0  0  0
  6 49  2  0  0  0  0
  7 52  1  0  0  0  0
  8 52  2  0  0  0  0
  9 16  1  0  0  0  0
  9 19  2  0  0  0  0
 10 25  1  0  0  0  0
 10 30  1  0  0  0  0
 11 28  1  0  0  0  0
 11 34  1  0  0  0  0
 12 37  1  0  0  0  0
 12 42  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 22  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 23  2  0  0  0  0
 18 21  2  0  0  0  0
 18 26  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  2  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 29 32  1  0  0  0  0
 30 36  1  0  0  0  0
 31 35  2  0  0  0  0
 31 43  1  0  0  0  0
 32 40  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  2  0  0  0  0
 35 47  1  0  0  0  0
 36 37  2  0  0  0  0
 37 39  1  0  0  0  0
 39 44  2  0  0  0  0
 39 45  1  0  0  0  0
 40 49  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 44 48  1  0  0  0  0
 45 50  1  0  0  0  0
 47 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00460

> <SMILES>
COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C2=CC=C([C@@H](C(=O)OC)[C@@]32C)C(=O)OC)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/b28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-/t38-,41+/m0/s1

> <INCHI_KEY>
InChIKey=YTZALCGQUPRCGW-MXVXOLGGSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
81.28658812012071

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
718.30026434

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C41H42N4O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(23S,24R)-14-ethenyl-5-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1^{3,6}.1^{8,11}.1^{13,16}.0^{19,24}]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]propanoic acid

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
6.339655556389154

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
718.7942

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.627561772183292

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.115333099518548

> <JCHEM_PKA_STRONGEST_BASIC>
4.775391617217901

> <JCHEM_POLAR_SURFACE_AREA>
173.56

> <JCHEM_REFRACTIVITY>
199.08480000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
verteporfin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00460

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Verteporfin

> <SYNONYMS>
Verteporfin; Verteporfina; Vertéporfine; Verteporfinum

> <BRANDS>
Visudine; Visudyne

$$$$


name: 461
definition_checksum: 221c013b656ff32f29da43ea64c2db44
format: sdf
definition:
461
  Mrv0541 02231214422D          

 17 18  0  0  0  0            999 V2000
    8.1336    1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00461

> <SMILES>
COC1=CC2=C(C=C1)C=C(CCC(C)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=BLXXJMDCKKHMKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.165625730820228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
228.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(6-methoxynaphthalen-2-yl)butan-2-one

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.2169937839999996

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
228.2863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.591539825276776

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826872761363677

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.43110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nabumetone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00461

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nabumetone

> <SYNONYMS>
Nabumeton; Nabumetona; Nabumétone; Nabumetone; Nabumetonum

> <BRANDS>
Arthaxan; Balmox; Dolsinal; Listran; Mebutan; Nabuser; Relafen; Relif; Relifen; Relifex

$$$$


definition_checksum: 4c2178de9b11d6bdeeb99617b7be2686
format: sdf
definition:
 
  Mrv0541 02231214422D          
 
 26 28  0  0  1  0            999 V2000
   23.7336  -10.8039    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   16.6062  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2297  -10.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1500  -10.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6859  -10.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0245  -10.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5643   -9.4952    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.0284  -10.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9865  -10.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7735   -8.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8114   -9.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7813  -11.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3669  -11.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7774   -9.4116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9826  -11.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2035  -11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5799  -12.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5799  -10.7919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3747  -10.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2035  -10.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5799   -9.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7930  -11.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5877  -11.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0060  -10.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5877  -10.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7930  -10.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  6  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  9 12  1  0  0  0  0
  4 14  1  6  0  0  0
  6 15  1  6  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00462

> <SMILES>
[Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12?,13-,14+,15+,16?,17?;/m1./s1

> <INCHI_KEY>
InChIKey=CXYRUNPLKGGUJF-JIRGPDKYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.11766653721443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
397.088870908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24BrNO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S,7R)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-3.267384321471746

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
398.291

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739794476054

> <JCHEM_PKA_STRONGEST_BASIC>
-2.735053413896173

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
95.63490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,7R)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00462

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methylscopolamine bromide

> <SYNONYMS>
(−)-scopolamine methobromide; (−)-scopolamine methyl bromide; Hyoscine Methobromide; Hyoscine methyl bromide; Methscopolamine bromide; N-methylhyoscine bromide; N-methylscopolammonium bromide; Scopolamine Methobromide; Scopolamine methyl bromide

> <BRANDS>
Methscopolamine; Pamine

$$$$


name: 464
definition_checksum: 199e2508775fbcaa3c9a4f355bff7b7e
format: sdf
definition:
464
  Mrv0541 02231214422D          

 19 18  0  0  0  0            999 V2000
    2.8075    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.0000    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
   13.5248    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00464

> <SMILES>
CCCCCCCCCCCCCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)

> <INCHI_KEY>
InChIKey=URLJMZWTXZTZRR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.7387663424015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
294.186480138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H30O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(tetradecyloxy)sulfonic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
5.305994364

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
294.451

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.450855135938677

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
78.13669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetradecyloxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00464

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sodium Tetradecyl Sulfate

> <SYNONYMS>
STS; Tetradecyl sodium sulfate

> <BRANDS>
Fibro-Vein; Sotradecol

$$$$


name: 465
definition_checksum: f2c6d2b91b3345f49bb16173072bc84b
format: sdf
definition:
465
  Mrv0541 02231214422D          

 19 21  0  0  1  0            999 V2000
    6.9550   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -2.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    1.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107    0.1748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914   -0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411   -0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    2.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  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  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00465

> <SMILES>
OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)

> <INCHI_KEY>
InChIKey=OZWKMVRBQXNZKK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.67060006361659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
255.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.283362963666667

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MASS>
255.2686

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.835179403731399

> <JCHEM_PKA_STRONGEST_BASIC>
-7.792088517190788

> <JCHEM_POLAR_SURFACE_AREA>
59.3

> <JCHEM_REFRACTIVITY>
70.19450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketorolac

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00465

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ketorolac

> <SYNONYMS>
Ketorolac; Kétorolac; Ketorolaco; Ketorolacum

> <BRANDS>
Acular; ACUVAIL; Bedoral; Dolten; Dolten SL; Dorixina forte NF; Emodol; Etorac; Ketonic; Ketora; Lixidol; Sprix; Syndol; Taradyl; Tarasyn; Toradol

> <SALTS>
Ketorolac Tromethamine

$$$$


name: 467
definition_checksum: 8678d3656071ec95116a603b4aabd87c
format: sdf
definition:
467
  Mrv0541 02231214422D          

 23 25  0  0  0  0            999 V2000
    7.1488    1.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -0.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -1.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.6360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  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 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00467

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)

> <INCHI_KEY>
InChIKey=IDYZIJYBMGIQMJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.630502567966403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
320.128468635

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17FN4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-0.983051937309878

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
320.3189

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.501390215888769

> <JCHEM_PKA_STRONGEST_BASIC>
8.592093220155613

> <JCHEM_POLAR_SURFACE_AREA>
85.77

> <JCHEM_REFRACTIVITY>
83.94690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enoxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00467

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Enoxacin

> <SYNONYMS>
Enoxacin; Enoxacina; Énoxacine; Enoxacino; Enoxacinum

> <BRANDS>
Almitil; Bactidan; Comprecin; Enoksetin; Enoxen; Enoxin; Enoxor; Enoxor; Enroxil; Flumark; Gyramid; Penetrex; Vinone

$$$$


definition_checksum: a3770843fa7121aef98bb1bbe308bf5f
format: sdf
definition:
  Mrv0541 04191212122D          

 25 28  0  0  0  0            999 V2000
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.8876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5559    2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.6501    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.5560    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  3 23  1  0  0  0  0
  3  2  2  0  0  0  0
  1  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  1  6  2  0  0  0  0
  7 10  2  0  0  0  0
  6  7  1  0  0  0  0
  8  5  1  0  0  0  0
 21  8  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  2  0  0  0  0
 20 21  1  0  0  0  0
 11 20  1  0  0  0  0
 20 17  1  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 16 13  1  0  0  0  0
 13 15  1  1  0  0  0
 16 14  1  6  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  1  6  0  0  0
 21 22  1  1  0  0  0
 20 24  1  1  0  0  0
 17 12  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00468

> <SMILES>
[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1

> <INCHI_KEY>
InChIKey=LOUPRKONTZGTKE-WZBLMQSHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.95718757326015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
324.183778022

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.513463950666668

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
324.4168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892048067691277

> <JCHEM_PKA_STRONGEST_BASIC>
9.045547511829293

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
94.6936

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-quinine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00468

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Quinine

> <SYNONYMS>
6'-Methoxycinchonidine; Chinin; Chininum; Quinine

> <BRANDS>
Cinkona; Jasoquin; QSM; QUALAQUIN; Quinlup; Qutil; Sulquin

> <SALTS>
Quinine Hydrochloride; Quinine sulfate

$$$$


name: 469
definition_checksum: 94fc7893f2ba0aad77426a51fe260bb8
format: sdf
definition:
469
  Mrv0541 02231214422D          

 22 24  0  0  1  0            999 V2000
    5.2224    1.7053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176    0.2164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0791   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
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  2 17  1  0  0  0  0
  5 13  2  0  0  0  0
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  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 14 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  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>
DB00469

> <SMILES>
CN1\C(=C(/O)NC2=CC=CC=N2)C(=O)C2=C(C=CS2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10-

> <INCHI_KEY>
InChIKey=WZWYJBNHTWCXIM-RAXLEYEMSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.083696750080794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
337.019097235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H11N3O4S2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.2218269856666666

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
337.374

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.631263884789849

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.207648848151218

> <JCHEM_PKA_STRONGEST_BASIC>
4.781645705752465

> <JCHEM_POLAR_SURFACE_AREA>
99.6

> <JCHEM_REFRACTIVITY>
93.05910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00469

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tenoxicam

> <SYNONYMS>
Tenoxicam; Ténoxicam; Tenoxicamum

> <BRANDS>
Mobiflex; Octiveran; Oxicam; Oxytel; Palitenox; Tenorix; Tenxil; Tilcotil; Tilflam; Tilko; Tilnoxcam; Tiloxican; Tobitil; Tonox; Toscacalm; Velasor; Vienoks; Voir; Xicotil; Zibelant; Zikaral

$$$$


definition_checksum: eef61644c41032fd21fc078add6db6b9
format: sdf
definition:
  Mrv0541 09031308382D          

 25 27  0  0  1  0            999 V2000
    7.6955   -5.8135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4043   -6.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -6.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6989   -4.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043   -7.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -5.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -7.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674   -5.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833   -4.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955   -7.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -7.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8289   -6.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -4.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674   -4.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9867   -3.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8289   -7.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5411   -7.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9656   -7.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6814   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3901   -7.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1587   -6.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -7.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 12 16  1  0  0  0  0
  1 22  1  6  0  0  0
  3 23  1  1  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00470

> <SMILES>
[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=C2C(O)=CC(CCCCC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1

> <INCHI_KEY>
InChIKey=CYQFCXCEBYINGO-IAGOWNOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.956941218234675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
314.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol

> <ALOGPS_LOGP>
7.29

> <JCHEM_LOGP>
5.944157107333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
314.4617

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.342429150192967

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893304388168227

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
96.73350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
THC

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00470

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Dronabinol

> <SYNONYMS>
1-trans-delta-9-Tetrahydrocannabinol; delta-9-tetrahydrocannabinol; delta-9-THC; Dronabinolum; Tetrahydrocannabinol; Δ9-tetrahydrocannabinol

> <BRANDS>
Marinol

$$$$


name: 471
definition_checksum: adb3aa4d213c6198ef905df01f836721
format: sdf
definition:
471
  Mrv0541 02231214422D          

 41 45  0  0  1  0            999 V2000
   14.2938   -1.4637    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    4.2365   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  1  0  0  0  0
 20 26  2  0  0  0  0
 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 22 25  2  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00471

> <SMILES>
OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1

> <INCHI_KEY>
InChIKey=UCHDWCPVSPXUMX-TZIWLTJVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
66.36450362769538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
585.21044242

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H36ClNO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid

> <ALOGPS_LOGP>
7.25

> <JCHEM_LOGP>
8.493533064849995

> <ALOGPS_LOGS>
-7.85

> <JCHEM_MASS>
586.183

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.603668525945846

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.40060890783993

> <JCHEM_PKA_STRONGEST_BASIC>
3.1215483614005577

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
169.50389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
montelukast

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00471

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Montelukast

> <SYNONYMS>
Montelukast; Montélukast; Montelukastum

> <BRANDS>
Lukotas; Molly; Monocast; Monteflo; Montelo-10; Montene; Respaire; Singulair; Surfair; Telumantes; Ventek; Ventilar; Xalar; Zespira

> <SALTS>
Montelukast sodium

$$$$


name: 472
definition_checksum: 6cc21351eb77b02b6b06eabf9a0887ff
format: sdf
definition:
472
  Mrv0541 02231214422D          

 22 23  0  0  1  0            999 V2000
    4.3974    2.6813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    2.6813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -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
    5.2224   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  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
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00472

> <SMILES>
CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3

> <INCHI_KEY>
InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.326618157922514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
309.134048818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18F3NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl})amine

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.1732195433333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
309.3261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.80313944120745

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
80.36750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prozac

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00472

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluoxetine

> <SYNONYMS>
Fluoxetin; Fluoxetina; Fluoxétine; Fluoxetinum

> <BRANDS>
Adofen; Animex-On; Fluoxeren; Fontex; Ladose; Prozac; Sarafem

> <SALTS>
Fluoxetine Hydrochloride 

$$$$


name: 473
definition_checksum: a4254a7c320c42184963980c1d45d0e0
format: sdf
definition:
473
  Mrv0541 02231214422D          

 19 20  0  0  1  0            999 V2000
    3.0787   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    1.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  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
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00473

> <SMILES>
CC(CNC1CCCCC1)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3

> <INCHI_KEY>
InChIKey=DKLKMKYDWHYZTD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.29060176551161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
261.172878985

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(cyclohexylamino)propan-2-yl benzoate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.8281649213333333

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
261.3593

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.868668944072194

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
76.24070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexylcaine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00473

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Hexylcaine

> <SYNONYMS>
Hexilcaina; Hexylcainum

> <BRANDS>
Cyclaine

> <SALTS>
Hexylcaine hydrochloride

$$$$


name: 474
definition_checksum: 990737aa2c7b9fc1b2145d497b0b3cf1
format: sdf
definition:
474
  Mrv0541 02231214422D          

 19 19  0  0  1  0            999 V2000
    4.7291   -0.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -3.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    3.0238    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 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  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  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00474

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)

> <INCHI_KEY>
InChIKey=NZXKDOXHBHYTKP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.402358268553048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
262.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(hex-3-yn-2-yl)-1-methyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.286783320666666

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
262.3043

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.73130483464523

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
71.5071

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methohexital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00474

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methohexital

> <SYNONYMS>
Methohexitone

> <BRANDS>
Brevital; Brietal

> <SALTS>
Methohexital sodium

$$$$


definition_checksum: 925a33cfd6a7ea9a8725f650c6b9d907
format: sdf
definition:
  Mrv0541 04191212122D          

 21 23  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.7433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    0.9269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -2.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -1.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087   -3.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    1.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 15 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00475

> <SMILES>
CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=N(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)

> <INCHI_KEY>
InChIKey=ANTSCNMPPGJYLG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.967105477450247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
299.082539792

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-2-(methylamino)-5-phenyl-3H-1,4$l^{5}-benzodiazepin-4-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
3.0505510046666666

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
299.755

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.524357769168578

> <JCHEM_PKA_STRONGEST_BASIC>
6.425376260785067

> <JCHEM_POLAR_SURFACE_AREA>
53.14

> <JCHEM_REFRACTIVITY>
87.3403

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
multum

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00475

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Chlordiazepoxide

> <SYNONYMS>
Chloradiazepoxide; Chlordiazepoxidum; Clopoxide; Methaminodiazepoxide

> <BRANDS>
Angirex; Elenium; Klopoxid; Librium; Napoton; Radepur; Risolid; Silibrin; Sonimen

> <SALTS>
Chlordiazepoxide Hydrochloride

$$$$


name: 476
definition_checksum: 73c632d9e1dd16bfb2bb8d94c090ea1b
format: sdf
definition:
476
  Mrv0541 02231214422D          

 21 23  0  0  1  0            999 V2000
    5.1753   -1.7207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  4  2  1  6  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  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
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00476

> <SMILES>
CNCC[C@H](OC1=CC=CC2=CC=CC=C12)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1

> <INCHI_KEY>
InChIKey=ZEUITGRIYCTCEM-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.15278651399598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
297.118734925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.197729191333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
297.415

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.702576554982972

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
87.73390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
duloxetine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00476

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Duloxetine

> <BRANDS>
Ariclaim; Cymbalta; Dulane; Duzela; Xeristar; Yentreve

> <SALTS>
Duloxetine Hydrochloride

$$$$


name: 477
definition_checksum: 00f6eb8f78e07ed9d55cb82d256feae9
format: sdf
definition:
477
  Mrv0541 02231214422D          

 21 23  0  0  0  0            999 V2000
    6.4919   -0.7592    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -2.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    1.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00477

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3

> <INCHI_KEY>
InChIKey=ZPEIMTDSQAKGNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.10071114378624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
318.095747015

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19ClN2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-chloro-10H-phenothiazin-10-yl)propyl]dimethylamine

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.535000242333334

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MASS>
318.864

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196976785801306

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
93.75630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorpromazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00477

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chlorpromazine

> <BRANDS>
Chlorpromanyl; Largactil; Thorazine

> <SALTS>
Chlorpromazine hydrochloride

$$$$


name: 478
definition_checksum: a73bf75768f653bee11e8f1dafee0e60
format: sdf
definition:
478
  Mrv0541 02231214422D          

 13 15  0  0  1  0            999 V2000
    3.8090    1.3595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00478

> <SMILES>
CC(N)C12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3

> <INCHI_KEY>
InChIKey=UBCHPRBFMUDMNC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.794789288753073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(adamantan-1-yl)ethan-1-amine

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.2170057613333336

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
179.3018

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.142245722995845

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
54.522099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rimantadine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00478

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rimantadine

> <BRANDS>
Flumadine

> <SALTS>
Rimantadine Hydrochloride

$$$$


name: 479
definition_checksum: d7fa855fe07615921aae7e17bbaa19c7
format: sdf
definition:
479
  Mrv0541 02231214422D          

 40 42  0  0  1  0            999 V2000
    5.6655    1.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945   -2.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7444   -0.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    3.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695   -2.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7445   -3.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -3.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.6976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.2850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.2850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -0.9525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.9351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5070   -1.6669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    2.7601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    3.1726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3319   -1.6669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089    2.7601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7444   -2.3814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8089    1.9351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3320   -3.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5070   -3.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945   -3.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
 25  1  1  6  0  0  0
 20  2  1  6  0  0  0
 26  2  1  6  0  0  0
 22  3  1  1  0  0  0
  4 25  1  0  0  0  0
  4 32  1  0  0  0  0
  5 26  1  0  0  0  0
  5 34  1  0  0  0  0
 27  6  1  6  0  0  0
 29  7  1  6  0  0  0
 30  8  1  6  0  0  0
 31  9  1  1  0  0  0
 33 10  1  6  0  0  0
 11 35  2  0  0  0  0
 12 36  1  0  0  0  0
 38 13  1  1  0  0  0
 21 14  1  1  0  0  0
 14 35  1  0  0  0  0
 23 15  1  1  0  0  0
 28 16  1  1  0  0  0
 17 37  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 36  1  1  0  0  0
 33 34  1  0  0  0  0
 34 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00479

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1

> <INCHI_KEY>
InChIKey=LKCWBDHBTVXHDL-RMDFUYIESA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
58.19838164009131

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
585.285736487

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H43N5O13

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.22

> <JCHEM_LOGP>
-8.584382674

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MASS>
585.6025

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.70598939175315

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.104233562206012

> <JCHEM_PKA_STRONGEST_BASIC>
9.794402745081491

> <JCHEM_POLAR_SURFACE_AREA>
331.93999999999994

> <JCHEM_REFRACTIVITY>
129.84099999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amikacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00479

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amikacin

> <SYNONYMS>
Amikacin; Amikacina; Amikacine; Amikacinum

> <BRANDS>
Amexel; Amikin; Amukin; Biklin; Erkacin; Farcyclin; Flexelite; Kamin; Novamin; Selaxa; Selemycin; Sikacin; Tipkin; Tybikin; Ukaject; Unikin; Uzix; Xylanal

> <SALTS>
Amikacin Sulfate

$$$$


name: 480
definition_checksum: edacce6231854e99d2a33a10bfd20520
format: sdf
definition:
480
  Mrv0541 02231214422D          

 19 21  0  0  1  0            999 V2000
    4.1159   -1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -0.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 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>
DB00480

> <SMILES>
NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)

> <INCHI_KEY>
InChIKey=GOTYRUGSSMKFNF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.54588111496085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
259.095691297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13N3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-amino-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.707852159

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
259.2606

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.21184443222047

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.613173643508485

> <JCHEM_PKA_STRONGEST_BASIC>
2.3135467380676977

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
68.29810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lenalidomide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00480

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lenalidomide

> <SYNONYMS>
CC-5013; IMid-1

> <BRANDS>
Ladevina; Lenangio ; Revlimid 

$$$$


name: 481
definition_checksum: 41e8c1e8f965a2c8b13ef8d6d99bce11
format: sdf
definition:
481
  Mrv0541 02231214422D          

 34 38  0  0  0  0            999 V2000
    4.5741   -3.8233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    0.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378   -1.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -3.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    2.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    3.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    3.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    3.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007    4.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -3.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -3.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -2.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -3.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -2.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -3.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -3.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 20  2  0  0  0  0
  4 29  1  0  0  0  0
  5 34  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
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 25  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00481

> <SMILES>
OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

> <INCHI_KEY>
InChIKey=GZUITABIAKMVPG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.54504114929282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
473.166079047

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H27NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethoxy]phenyl}carbonyl)-1-benzothiophen-6-ol

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.6926295073730415

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MASS>
473.583

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.552212516519601

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.892227074120992

> <JCHEM_PKA_STRONGEST_BASIC>
7.953595413831779

> <JCHEM_POLAR_SURFACE_AREA>
70

> <JCHEM_REFRACTIVITY>
135.48000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
raloxifene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00481

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Raloxifene

> <SYNONYMS>
RAL; Raloxifeno; Raloxifenum

> <BRANDS>
Evista; Keoxifene

> <SALTS>
Raloxifene Hydrochloride

$$$$


name: 482
definition_checksum: 6e21fce56f3165e6fe365bbb2c2e47ba
format: sdf
definition:
482
  Mrv0541 02231214432D          

 26 28  0  0  0  0            999 V2000
    3.2149   -2.4119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    3.3101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325    3.4926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -2.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -2.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    1.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    2.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    2.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363    0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    2.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00482

> <SMILES>
CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)

> <INCHI_KEY>
InChIKey=RZEKVGVHFLEQIL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.200201261435936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
381.075882012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14F3N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.009441774333333

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MASS>
381.372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.70145080874998

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4187111614431479

> <JCHEM_POLAR_SURFACE_AREA>
77.98

> <JCHEM_REFRACTIVITY>
92.23420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
celecoxib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00482

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Celecoxib

> <SYNONYMS>
Celecoxib; Célécoxib; Celecoxibum

> <BRANDS>
Articox; Articoxib; Artiflex; Artilog; Artix; Artrixib; Blockten; Caditar; Cefinix; Celact; Celebra; Celebrex; Onsenal; Valdyne

$$$$


name: 483
definition_checksum: c9d79ec92aefc4778a90412b623a0240
format: sdf
definition:
483
  Mrv0541 02231214432D          

 39 36  0  0  0  0            999 V2000
    6.6515   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.4438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2239   -1.4438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3659    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -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
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.2688    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
    3.0791   -2.2688    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
    7.3659   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -2.6813    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
    2.3645   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    0.7103    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
   10.3552    2.1682    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    9.6449   -2.7290    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  6   4   1   5   1   6   1  37  -1  38  -1  39  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00483

> <SMILES>
[I-].[I-].[I-].CC[N+](CC)(CC)CCOC1=CC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C30H60N3O3.3HI/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9;;;/h19-21H,10-18,22-27H2,1-9H3;3*1H/q+3;;;/p-3

> <INCHI_KEY>
InChIKey=REEUVFCVXKWOFE-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
63.426374264371674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
891.176873061

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H60I3N3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy}ethyl)triethylazanium triiodide

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-7.719572671415237

> <ALOGPS_LOGS>
-8.28

> <JCHEM_MASS>
891.5291

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
-4.492952460666955

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
189.98309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.65e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{2,3-bis[2-(triethylaminio)ethoxy]phenoxy}ethyl)triethylazanium triiodide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00483

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gallamine Triethiodide

> <SYNONYMS>
Gallamin triethiodid; Gallamini Triethiodidum; Triéthiodure de Gallamine; Trietioduro de galamina

> <BRANDS>
Flaxedil; Myraxan; Sincurarina; Tricuran

> <SALTS>
Gallamine Triethiodide

$$$$


name: 484
definition_checksum: c70c575211a3356469738665005ea128
format: sdf
definition:
484
  Mrv0541 02231214432D          

 17 19  0  0  0  0            999 V2000
    5.0992   -1.2518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.3499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -0.4554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511    1.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00484

> <SMILES>
BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)

> <INCHI_KEY>
InChIKey=XYLJNLCSTIOKRM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.74393406400084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
291.011957992

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10BrN5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.3715845303333332

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MASS>
292.135

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.31635216122091

> <JCHEM_POLAR_SURFACE_AREA>
62.2

> <JCHEM_REFRACTIVITY>
68.4944

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brimonidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00484

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Brimonidine

> <SYNONYMS>
Bromoxidine

> <BRANDS>
Alphagan; Mirvaso

> <SALTS>
Brimonidine Tartrate

$$$$


name: 485
definition_checksum: 715a023d5397844394fdc5f69df722b3
format: sdf
definition:
485
  Mrv0541 02231214432D          

 31 34  0  0  1  0            999 V2000
    2.3014    1.9919    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.4082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1633    0.6613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646   -1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8661   -2.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2251   -1.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521   -0.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    2.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786   -0.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    0.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    1.9756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    0.4064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6481   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1633   -0.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5468    0.4099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5468   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3156    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3156   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    2.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517    2.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    1.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 15 10  1  1  0  0  0
 10 20  1  0  0  0  0
 11 22  2  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  6  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00485

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1

> <INCHI_KEY>
InChIKey=YFAGHNZHGGCZAX-JKIFEVAISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.86277228585627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
469.026596773

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17Cl2N3O5S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.9057843346666665

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
470.326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.642331542031442

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.748608541160267

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7093033277586968

> <JCHEM_POLAR_SURFACE_AREA>
112.74

> <JCHEM_REFRACTIVITY>
111.44189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicloxacillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00485

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dicloxacillin

> <SYNONYMS>
Dicloxacilina; Dicloxacillin; Dicloxacillina; Dicloxacilline; Dicloxacillinum

> <BRANDS>
Amcidil; Betaclox; Cloxagen; Dacocilin; Damacir; Dicillin; Diclex; Diclocil; Dicloplus; Dicloson; Dicloxal; Dicloxgen; Dicloxina; Dyclobiot; Dynapen; Posipen; Quimocyclar; Staklox; Terbocloxil; Ziefmycin

> <SALTS>
Dicloxacillin Sodium

$$$$


name: 486
definition_checksum: 3f07b38f3c0edc7fed5b0c7a92c8703f
format: sdf
definition:
486
  Mrv0541 02231214432D          

 29 31  0  0  1  0            999 V2000
    8.8492   -1.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5737    2.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4068    0.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637   -0.2809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8492    0.1316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5637   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3145    0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8360    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -0.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3211    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5769    1.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9762   -1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3888   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973    0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -1.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497   -1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973   -1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497   -0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -1.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521   -2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328   -0.6153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4183    0.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 28  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00486

> <SMILES>
[H][C@@]12CC(=O)CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1

> <INCHI_KEY>
InChIKey=GECBBEABIDMGGL-RTBURBONSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91217962640465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
372.266445018

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H36O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromen-9-one

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
6.359703313333332

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
372.5408

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.57023531728457

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.32819225594924

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890939401546244

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
110.20200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nabilone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00486

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nabilone

> <SYNONYMS>
Nabilon; Nabilona; Nabilone; Nabilonum

> <BRANDS>
Cesamet; Nabilone

$$$$


name: 487
definition_checksum: 7724e8dcc2ad502e512db50b162f26c8
format: sdf
definition:
487
  Mrv0541 02231214432D          

 24 26  0  0  0  0            999 V2000
    7.1488    1.0653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -0.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -1.4551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2874   -1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 20  2  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00487

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)

> <INCHI_KEY>
InChIKey=FHFYDNQZQSQIAI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.42486699048514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
333.148869726

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20FN3O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.8768125676894498

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
333.3574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.664761411657647

> <JCHEM_PKA_STRONGEST_BASIC>
6.472901788448982

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
90.77149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pefloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00487

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pefloxacin

> <SYNONYMS>
Pefloxacin; Pefloxacino; Pefloxacinum; PFLX

> <BRANDS>
Labocton

> <SALTS>
Pefloxacin mesylate dihydrate

$$$$


name: 488
definition_checksum: cb4799d1d205fb8a72ca7acf45fc49a2
format: sdf
definition:
488
  Mrv0541 02231214432D          

 15 15  0  0  0  0            999 V2000
    3.7934    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00488

> <SMILES>
CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3

> <INCHI_KEY>
InChIKey=UUVWYPNAQBNQJQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.69518862383099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
210.159294606

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H18N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.2162216589999995

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MASS>
210.2794

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.750111917945035

> <JCHEM_POLAR_SURFACE_AREA>
48.39

> <JCHEM_REFRACTIVITY>
65.6454

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
altretamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00488

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Altretamine

> <SYNONYMS>
Altretamin; Altretamina; Altrétamine; Altretaminum; Hexamethylmelamine

> <BRANDS>
Hexalen; Hexastat

$$$$


name: 489
definition_checksum: 4c348946ca0aed11b04041a739bda8e2
format: sdf
definition:
489
  Mrv0541 02231214432D          

 18 18  0  0  1  0            999 V2000
    4.5080    2.7366    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    2.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    3.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.1491    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  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00489

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3

> <INCHI_KEY>
InChIKey=ZBMZVLHSJCTVON-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.34074945103318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
272.119463206

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H20N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenyl)methanesulfonamide

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-0.3950640027108308

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
272.364

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.100645593387327

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.069402607110716

> <JCHEM_PKA_STRONGEST_BASIC>
9.428215396630177

> <JCHEM_POLAR_SURFACE_AREA>
78.42999999999999

> <JCHEM_REFRACTIVITY>
71.1191

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sotalol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00489

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sotalol

> <SYNONYMS>
Sotalol; Sotalolo; Sotalolum

> <BRANDS>
Betapace; Biosotal; Cardol; Darob; Darob mite; Hipecor; Loritmik; Rytmobeta; Sorine; Sotacor; Sotagard; Sotalex; Sotapor; Talozin; Tan Shi; Xi An Lin

> <SALTS>
Sotalol Hydrochloride

$$$$


name: 490
definition_checksum: 1904e61be4bd7723e96eb40d53a6a0a9
format: sdf
definition:
490
  Mrv0541 02231214432D          

 28 31  0  0  0  0            999 V2000
    9.0752   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2102   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2102    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3127   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3127    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4877   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4877    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  2  0  0  0  0
  6 26  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  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>
DB00490

> <SMILES>
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2

> <INCHI_KEY>
InChIKey=QWCRAEMEVRGPNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.11883665313514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
385.247775261

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H31N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.7767331956666652

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MASS>
385.5031

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.620561412370418

> <JCHEM_POLAR_SURFACE_AREA>
69.64000000000001

> <JCHEM_REFRACTIVITY>
108.89059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
buspirone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00490

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Buspirone

> <SYNONYMS>
Buspiron; Buspirona; Buspirone; Buspironum

> <BRANDS>
Ansial; Anxiron; Anxut; Bespar; Buscalm; Busp; Buspar; Buspon; Dalpas; Epsilat; Pasrin; Spamilan

> <SALTS>
Buspirone Hydrochloride

$$$$


name: 491
definition_checksum: d208e395b4bc17b974f64362110e7496
format: sdf
definition:
491
  Mrv0541 02231214432D          

 14 14  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    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
    4.2365   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  2  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
    4.9509    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
  8  1  1  1  0  0  0
  9  2  1  6  0  0  0
 10  3  1  1  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00491

> <SMILES>
OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
InChIKey=IBAQFPQHRJAVAV-ULAWRXDQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.81348444995806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
207.110672659

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H17NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-3.1927972576666668

> <ALOGPS_LOGS>
0.47

> <JCHEM_MASS>
207.2243

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.021652065352495

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.901322324362273

> <JCHEM_PKA_STRONGEST_BASIC>
7.597759811038377

> <JCHEM_POLAR_SURFACE_AREA>
104.39

> <JCHEM_REFRACTIVITY>
48.16140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
miglitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00491

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Miglitol

> <SYNONYMS>
Miglitol; Miglitolum

> <BRANDS>
Diaban; Diamig; Diaset; Diastabol; Elitox; Euglitol; Glycet; Glyset; Laiping; Migbose; Miglit; Mignar; Migtor; Misobit; Plumarol; Seibule

$$$$


name: 492
definition_checksum: 49ea3ad01cf9b07beb3405e5d2e8882b
format: sdf
definition:
492
  Mrv0541 02231214432D          

 39 41  0  0  1  0            999 V2000
    5.8714    1.5817    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    0.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305    1.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067    1.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564    2.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040    2.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6618    2.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    1.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    0.3331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -0.9366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6686   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    0.3331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9541   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -3.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5389    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527    0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769    2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0339   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3329    1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7013   -1.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    2.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4551   -1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6151   -2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9672    3.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1225   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2825   -2.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0363   -2.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7877    3.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 25  1  0  0  0  0
  7 25  1  0  0  0  0
  7 32  1  0  0  0  0
  8 32  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  1  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 39  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00492

> <SMILES>
CCC(=O)OC(OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1

> <INCHI_KEY>
InChIKey=BIDNLKIUORFRQP-FKDWWROVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
61.17035325610999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
563.301189343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H46NO7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-4-cyclohexyl-1-(2-{[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.485800000000001

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MASS>
563.6625

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.381608178475936

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.870142961809244

> <JCHEM_PKA_STRONGEST_BASIC>
-4.42899974084534

> <JCHEM_POLAR_SURFACE_AREA>
110.21

> <JCHEM_REFRACTIVITY>
149.11959999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-4-cyclohexyl-1-{2-[2-methyl-1-(propanoyloxy)propoxy(4-phenylbutyl)phosphoryl]acetyl}pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00492

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fosinopril

> <BRANDS>
Acecor; Monopril; Staril

> <SALTS>
Fosinopril Sodium

$$$$


definition_checksum: 915b784df8103481ad16feed8aa00cec
format: sdf
definition:
 
  Mrv0541 04191212132D          

 31 33  0  0  1  0            999 V2000
   19.2756  -10.5160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2756  -11.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769  -11.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -11.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769  -10.1035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4506  -10.5160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4506  -11.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079  -10.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0066  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0066  -11.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079  -11.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3053  -10.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4207  -11.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5628  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2756   -9.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9440  -10.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2428  -10.4747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4903  -11.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3153  -11.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3053   -9.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769  -12.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -12.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2344  -12.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9952  -11.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1309  -11.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8505  -11.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5487  -11.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8505  -12.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121   -8.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121   -8.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00493

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1

> <INCHI_KEY>
InChIKey=GPRBEKHLDVQUJE-QSWIMTSFSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.77753237798724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
455.056939303

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17N5O7S2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-1.4061148807115014

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
455.465

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.041052370207229

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1773155672737854

> <JCHEM_PKA_STRONGEST_BASIC>
4.152367574978365

> <JCHEM_POLAR_SURFACE_AREA>
173.51

> <JCHEM_REFRACTIVITY>
105.10829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-3-[(acetyloxy)methyl]-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00493

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefotaxime

> <SYNONYMS>
Cefotaxim; Cefotaxima; Céfotaxime; Cefotaximum

> <BRANDS>
Claforan; Rantaksym; Raxim; Spinocef; Sporim; Talcef

> <SALTS>
Cefotaxime sodium

$$$$


name: 494
definition_checksum: d2ef8c0aea3bbf95fa15390370cb6df3
format: sdf
definition:
494
  Mrv0541 02231214432D          

 22 22  0  0  0  0            999 V2000
    3.7935    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7284    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1409    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7284    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
    3.7935   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 22  3  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  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  CHG  2   4  -1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00494

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+

> <INCHI_KEY>
InChIKey=JRURYQJSLYLRLN-BJMVGYQFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.482544434027368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
305.101170605

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.634823854666667

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
305.286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.717541933482945

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.683746978745036

> <JCHEM_PKA_STRONGEST_BASIC>
-0.035749310639829

> <JCHEM_POLAR_SURFACE_AREA>
130.37999999999997

> <JCHEM_REFRACTIVITY>
80.51279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
entacapone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00494

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Entacapone

> <SYNONYMS>
Entacapona; Entacapone; Entacaponum

> <BRANDS>
Anxopone; Comtade; Comtan; Comtess

$$$$


name: 495
definition_checksum: be3db2ebd1a6b8642d235c9d113e4527
format: sdf
definition:
495
  Mrv0541 02231214432D          

 19 20  0  0  1  0            999 V2000
    4.8558   -1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063   -2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    2.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    0.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -2.4547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    1.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -2.3685    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2822    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.7759   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1884   -0.5177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5210   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0858   -2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
 11  5  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
 10  6  1  1  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00495

> <SMILES>
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=HBOMLICNUCNMMY-XLPZGREQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.928979599075536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
267.096753929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.2987091583333329

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MASS>
267.2413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.960417759065093

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.96041555648723

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9769294063535847

> <JCHEM_POLAR_SURFACE_AREA>
108.30000000000001

> <JCHEM_REFRACTIVITY>
61.70450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zidovudine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00495

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Zidovudine

> <SYNONYMS>
Azidothymidine; AZT; ZDV

> <BRANDS>
Retrovir

$$$$


name: 496
definition_checksum: b76e3a6f1b9e50e1d1f220a78f8069bf
format: sdf
definition:
496
  Mrv0541 02231214432D          

 32 36  0  0  1  0            999 V2000
    3.2716    1.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5908   -1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2378    0.0455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    1.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    0.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1116    0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841   -0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6667    0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165   -1.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377   -1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8102   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8102   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5908   -0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 29  1  0  0  0  0
  2 32  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 13  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
 10 14  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
 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  2  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
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 31  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00496

> <SMILES>
NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1

> <INCHI_KEY>
InChIKey=HXGBXQDTNZMWGS-RUZDIDTESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.541763093099924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
426.230728214

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H30N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.540284133666668

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MASS>
426.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.212146603505996

> <JCHEM_PKA_STRONGEST_BASIC>
10.108034786798411

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
128.37470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darifenacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00496

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Darifenacin

> <SYNONYMS>
Darifenacin; Darifenacina; Darifénacine; Darifenacinum

> <BRANDS>
Emselex; Enablex; Xelena

> <SALTS>
Darifenacin Hydrobromide

$$$$


name: 497
definition_checksum: 9be3d3183aa9dd3aba09dec86f3168ba
format: sdf
definition:
497
  Mrv0541 02231214432D          

 25 29  0  0  1  0            999 V2000
    1.9356   -0.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -1.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.2588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.8462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -1.2588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6296   -0.8462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -1.2588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6773   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    2.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.4518    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
  3 17  2  0  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 14  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 13  1  0  0  0  0
  8 24  1  6  0  0  0
  9 17  1  0  0  0  0
  9 25  1  1  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  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>
DB00497

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1

> <INCHI_KEY>
InChIKey=BRUQQQPBMZOVGD-XFKAJCMBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.804392636142786

> <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,5R,13R,17S)-17-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-trien-14-one

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.0348653926666662

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
315.3636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.167994531792818

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.56278837457051

> <JCHEM_PKA_STRONGEST_BASIC>
8.210139491712884

> <JCHEM_POLAR_SURFACE_AREA>
59.00000000000001

> <JCHEM_REFRACTIVITY>
84.04180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxycodone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00497

> <DRUG_GROUPS>
approved; illicit; investigational

> <GENERIC_NAME>
Oxycodone

> <SYNONYMS>
Dihydrohydroxycodeinone; Dihydroxycodeinone; Oxicodona; Oxycodonum

> <BRANDS>
Oxanest; Oxecta; Oxycontin; OxyIR; Roxicodone

> <SALTS>
Oxycodone Hydrochloride

$$$$


name: 498
definition_checksum: 617e6135db88c3862fc05a318bdd0773
format: sdf
definition:
498
  Mrv0541 02231214432D          

 17 19  0  0  0  0            999 V2000
    4.1159    1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  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
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  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 14  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>
DB00498

> <SMILES>
O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H

> <INCHI_KEY>
InChIKey=NFBAXHOPROOJAW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.237980906604264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-2,3-dihydro-1H-indene-1,3-dione

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.880905264666666

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
222.2387

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.875342939986653

> <JCHEM_PKA_STRONGEST_BASIC>
-7.504803574210612

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
65.23350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenindione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00498

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenindione

> <SYNONYMS>
Fenindiona; Fenindione; Phenindion; Phénindione; Phenindionum

> <BRANDS>
Dindevan; Fenindion; Phenindione; Soluthrombine

$$$$


name: 499
definition_checksum: 0f599aec7d7cbd4283086b624e1807f1
format: sdf
definition:
499
  Mrv0541 02231214432D          

 19 19  0  0  0  0            999 V2000
    2.9685    1.8563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.8563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00499

> <SMILES>
CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)

> <INCHI_KEY>
InChIKey=MKXKFYHWDHIYRV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.204003355292166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
276.072176843

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11F3N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.2723109796666665

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
276.2118

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.172859943644383

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6999384565398477

> <JCHEM_POLAR_SURFACE_AREA>
74.92

> <JCHEM_REFRACTIVITY>
63.4208

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flutamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00499

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Flutamide

> <SYNONYMS>
Flutamid; Flutamida; Flutamide; Flutamidum; FTA; NFBA

> <BRANDS>
Andraxan; Antipros; Curestat; Cytomid; Dedile; Drogenil; Elbat; Etaconil; Euflex; Eulexin; Farostat; Flimutal; Flucinom; Flulem; Odyne; Prostadirex; Prostanon

$$$$


name: 500
definition_checksum: fd34d3b772a57fc1c6c08f74ae50a717
format: sdf
definition:
500
  Mrv0541 02231214432D          

 19 20  0  0  0  0            999 V2000
    1.6500    0.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638    3.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    1.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    2.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  3 18  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
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00500

> <SMILES>
CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)

> <INCHI_KEY>
InChIKey=UPSPUYADGBWSHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.6735065796209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
257.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H15NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-methyl-5-[(4-methylphenyl)carbonyl]-1H-pyrrol-2-yl}acetic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.7273309576666667

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MASS>
257.2845

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9581683675853068

> <JCHEM_PKA_STRONGEST_BASIC>
-7.781456553696511

> <JCHEM_POLAR_SURFACE_AREA>
59.3

> <JCHEM_REFRACTIVITY>
72.3928

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolmetin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00500

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tolmetin

> <SYNONYMS>
Tolmetin; Tolmetina; Tolmétine; Tolmetino; Tolmetinum

> <BRANDS>
Tolectin; Tolectin DS

> <SALTS>
Tolmetin Sodium

$$$$


name: 501
definition_checksum: 96ee11d441210d6877d45a73cd2c24c0
format: sdf
definition:
501
  Mrv0541 02231214432D          

 17 17  0  0  0  0            999 V2000
    2.8795   -0.9075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    1.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -2.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    2.6024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    2.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    4.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -2.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    2.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    3.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  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  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00501

> <SMILES>
C\N=C(\NCCSCC1=C(C)NC=N1)NC#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)

> <INCHI_KEY>
InChIKey=AQIXAKUUQRKLND-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.473564589152033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
252.115715232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-1-cyano-2-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-0.10935610666666695

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MASS>
252.339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.978992917390485

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.382499342054437

> <JCHEM_PKA_STRONGEST_BASIC>
6.913918811850311

> <JCHEM_POLAR_SURFACE_AREA>
88.88999999999999

> <JCHEM_REFRACTIVITY>
70.3171

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cimetidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00501

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cimetidine

> <SYNONYMS>
Cimetidin; Cimetidina; Cimétidine; Cimetidinum

> <BRANDS>
Cimetag; Tagamet; Tagamet HB; Tagamet HB200; Ulcedine; Ulcerfen; Ulcimet

> <SALTS>
Cimetidine Hydrochloride

$$$$


name: 502
definition_checksum: b6c77e30287d6c8e3457cc89cef67e06
format: sdf
definition:
502
  Mrv0541 02231214432D          

 26 28  0  0  0  0            999 V2000
    5.4436    5.1416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.1416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  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 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00502

> <SMILES>
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

> <INCHI_KEY>
InChIKey=LNEPOXFFQSENCJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.147554540287445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
375.140134897

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23ClFNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.6611138006666666

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MASS>
375.864

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.398188334958146

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.963255005315197

> <JCHEM_PKA_STRONGEST_BASIC>
8.045287776980366

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
102.59190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
haloperidol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00502

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Haloperidol

> <BRANDS>
Aloperidin; Bioperidolo; Brotopon; Dozic; Duraperidol; Einalon S; Eukystol; Haldol; Halosten; Keselan; Linton; Peluces; Serenace; Sigaperidol

$$$$


definition_checksum: 96fd2ee7b5f8caa8fc141f182cb6bf84
format: sdf
definition:
  Mrv0541 02231214432D          

 50 53  0  0  1  0            999 V2000
   10.4027    0.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -1.1082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2631    1.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447   -2.4358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  2  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   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  2  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   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    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   -2.2688    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
    6.6515    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -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
    7.3659    1.4438    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
    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
    3.0791    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
    8.7949    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8152    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5956    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1206    0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9712    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377   -2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 43  1  0  0  0  0
  2 50  1  0  0  0  0
 16  3  1  1  0  0  0
  4 22  2  0  0  0  0
  5 29  1  0  0  0  0
  5 41  1  0  0  0  0
  6 29  2  0  0  0  0
  7 32  2  0  0  0  0
 14  8  1  6  0  0  0
  8 22  1  0  0  0  0
 17  9  1  1  0  0  0
  9 29  1  0  0  0  0
 20 10  1  6  0  0  0
 10 32  1  0  0  0  0
 11 32  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 42  1  0  0  0  0
 12 44  2  0  0  0  0
 13 49  1  0  0  0  0
 13 50  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 33 37  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 36 38  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 45  2  0  0  0  0
 43 49  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00503

> <SMILES>
CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1

> <INCHI_KEY>
InChIKey=NCDNCNXCDXHOMX-XGKFQTDJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
77.40001044463521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
720.312760056

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H48N6O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
5.221782032999997

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MASS>
720.944

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.229900439075639

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.678454624298016

> <JCHEM_PKA_STRONGEST_BASIC>
2.844087185870911

> <JCHEM_POLAR_SURFACE_AREA>
145.77999999999997

> <JCHEM_REFRACTIVITY>
194.5924

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ritonavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00503

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ritonavir

> <SYNONYMS>
Ritonavir; Ritonavirum

> <BRANDS>
Busvir; Empetus; Normune; Norvir

$$$$


definition_checksum: 4094eade78b36991bccca71e864f4178
format: sdf
definition:
 
  Mrv0541 02231214432D          
 
 22 25  0  0  1  0            999 V2000
   14.4191  -12.1888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1319  -12.6085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4191  -11.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1319  -11.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7065  -12.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8447  -12.1961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1680  -13.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1392  -10.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7028  -10.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5684  -11.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7425  -13.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5611  -12.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8484  -11.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4517  -13.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1392  -10.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7028  -10.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4801  -12.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4191   -9.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9864   -9.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1494  -12.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8152  -12.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9279  -13.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
  8 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 16 18  1  0  0  0  0
  2 22  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00504

> <SMILES>
[H][C@@]12CCCC[C@@]11CCN(CC=C)[C@@H]2CC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1

> <INCHI_KEY>
InChIKey=OZYUPQUCAUTOBP-QXAKKESOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.67748687345353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
283.193614427

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10R)-17-(prop-2-en-1-yl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.755367301791382

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
283.4079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.362761115328947

> <JCHEM_PKA_STRONGEST_BASIC>
9.40708250750897

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
87.2436

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levallorphan

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00504

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Levallorphan

> <SYNONYMS>
Levallorphan; Lévallorphane; Levallorphanum; Levalorfano

> <BRANDS>
Lorfan

> <SALTS>
Levallorphan Tartrate

$$$$


name: 507
definition_checksum: cac809fb340a069a7f63bcf7924311db
format: sdf
definition:
507
  Mrv0541 02231214442D          

 21 22  0  0  0  0            999 V2000
    4.5550    0.9959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    3.2016    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5045    2.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    0.9959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    2.4480    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00507

> <SMILES>
CC(=O)OC1=CC=CC=C1C(=O)NC1=NC=C(S1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)

> <INCHI_KEY>
InChIKey=YQNQNVDNTFHQSW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.5429801667647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
307.026291103

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9N3O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.121414542333333

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
307.282

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.299087339145986

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1975087648445655

> <JCHEM_POLAR_SURFACE_AREA>
114.11000000000001

> <JCHEM_REFRACTIVITY>
73.89020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitazoxanide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00507

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nitazoxanide

> <SYNONYMS>
Adrovet; Nitaxozanid; Nitaxozanide; Nitazoxanida; Nitazoxanidum; Nodik; Omniparax

> <BRANDS>
Alinia; Alpex Nizox; ANNITA; Azoxanid; Celectan; Colufase; Coluquim; Daxon; Dianide; Diar; Famidox; Kaside; Kazide; Larvisol; Lumbris; Mixel; Niazid; Nitax; Nitaxide; Nitazet; Nitazofin

$$$$


name: 508
definition_checksum: eeffe95e4bb98a0cf88181cfab1f5878
format: sdf
definition:
508
  Mrv0541 02231214442D          

 24 26  0  0  0  0            999 V2000
    3.6958   -2.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933   -0.0748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8906   -1.4436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1764   -0.3605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6380    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5841   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5  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 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 12 17  1  0  0  0  0
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 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 18 23  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00508

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3

> <INCHI_KEY>
InChIKey=XSCGXQMFQXDFCW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.28532913875948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
352.122103923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19F3N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl})amine

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.808804047666666

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MASS>
352.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196976786458706

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
94.92520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triflupromazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00508

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Triflupromazine

> <SYNONYMS>
Fluopromazine; Triflupromazin; Triflupromazina; Triflupromazine; Triflupromazinum

> <BRANDS>
Vesprin

> <SALTS>
Triflupromazine Hydrochloride

$$$$


definition_checksum: 36edb09bdf62813e5d99067ebf88bc74
format: sdf
definition:
  Mrv0541 04191212132D          

 24 25  0  0  1  0            999 V2000
    1.3047    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    1.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    0.3228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0192    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -0.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    0.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -1.7397    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -0.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6966   -0.9147    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5532    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  1  0  0  0  0
  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
 10  9  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14 17  1  0  0  0  0
 21 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
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 17 20  1  0  0  0  0
 20 23  2  0  0  0  0
 23 21  1  0  0  0  0
 18 21  2  0  0  0  0
  5 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00509

> <SMILES>
N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=XUIIKFGFIJCVMT-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.311808389762874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
776.686681525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H11I4NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
3.727307065150786

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MASS>
776.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.426761076903324

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2733674568179616

> <JCHEM_PKA_STRONGEST_BASIC>
9.433364269994815

> <JCHEM_POLAR_SURFACE_AREA>
92.78000000000002

> <JCHEM_REFRACTIVITY>
126.788

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dextrothyroxine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00509

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dextrothyroxine

> <SYNONYMS>
D-thyroxine

> <BRANDS>
Choloxin; Dynothel; Eulipos; Lisolipin

$$$$


definition_checksum: 934b17938f3ce3e73d0048a36ab93ae9
format: sdf
definition:
  Mrv0541 04191212132D          

 61 68  0  0  0  0            999 V2000
   -1.5313    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3904   -0.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00511

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1

> <INCHI_KEY>
InChIKey=HPMZBILYSWLILX-UMDUKNJSSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
87.94543079481707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
806.44525682

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H66O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,6S)-3-hydroxy-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3S,4S,6R)-4-hydroxy-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-4-yl acetate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
4.0386171493333345

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
806.9757

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.05997602246958

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182635647025093

> <JCHEM_PKA_STRONGEST_BASIC>
0.24222921557030686

> <JCHEM_POLAR_SURFACE_AREA>
188.89999999999998

> <JCHEM_REFRACTIVITY>
200.86880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyldigitoxin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00511

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acetyldigitoxin

> <SYNONYMS>
Acetyldiginatin; Acetylgitoxin; alpha-Acetyldigitoxin; alpha-Monoacetyldigitoxin; Desglucolanatoside A

$$$$


definition_checksum: 557327c8f3b8020ab8519b89e453d255
format: sdf
definition:
  Mrv0541 02231214442D          

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 71 69  1  0  0  0  0
 72 70  1  0  0  0  0
 73 70  1  0  0  0  0
 92 89  1  0  0  0  0
 76 89  1  0  0  0  0
 76 75  1  0  0  0  0
 74 78  1  6  0  0  0
 79 78  1  0  0  0  0
 76 79  1  6  0  0  0
 79 80  2  0  0  0  0
 81 82  2  0  0  0  0
 81 83  1  0  0  0  0
 84 81  1  1  0  0  0
 84 94  1  0  0  0  0
 84 85  1  0  0  0  0
 86 74  1  0  0  0  0
 77 86  2  0  0  0  0
 86 85  1  0  0  0  0
 88 87  2  0  0  0  0
 89 90  2  0  0  0  0
 90 87  1  0  0  0  0
 91 92  2  0  0  0  0
 91 88  1  0  0  0  0
 93 88  1  0  0  0  0
 94 95  2  0  0  0  0
 94 97  1  0  0  0  0
 95 98  1  0  0  0  0
 98 96  2  0  0  0  0
 96100  1  0  0  0  0
100 97  2  0  0  0  0
 98 99  1  0  0  0  0
100101  1  0  0  0  0
 97 87  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00512

> <SMILES>
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1

> <INCHI_KEY>
InChIKey=MYPYJXKWCTUITO-LYRMYLQWSA-N

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
138.70367349710648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_EXACT_MASS>
1447.430199787

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C66H75Cl2N9O24

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40S)-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-5,47-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-4.406617998279438

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
1449.254

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.778299846090947

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9872115281287916

> <JCHEM_PKA_STRONGEST_BASIC>
9.933023534994085

> <JCHEM_POLAR_SURFACE_AREA>
530.4899999999998

> <JCHEM_REFRACTIVITY>
346.6085000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vancomycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00512

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vancomycin

> <BRANDS>
COVANC; Vancocin; Vancoled

> <SALTS>
Vancomycin Hydrochloride

$$$$


name: 513
definition_checksum: 7019f1ea350589c5d066ccc500bfe3b6
format: sdf
definition:
513
  Mrv0541 02231214442D          

  9  8  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  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  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00513

> <SMILES>
NCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)

> <INCHI_KEY>
InChIKey=SLXKOJJOQWFEFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.711240455070765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
131.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-aminohexanoic acid

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-1.9971552340836574

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MASS>
131.1729

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.726140016186169

> <JCHEM_PKA_STRONGEST_BASIC>
10.205507442299444

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
34.6598

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminocaproic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00513

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Aminocaproic Acid

> <SYNONYMS>
6-aminohexanoic acid; Acide aminocaproïque; Ácido aminocapróico; Acidum Aminocaproicum; Aminocapronsäure; Eaca; EACA; Epsilcapramine; Epsilon-Aminocaproic Acid

> <BRANDS>
Acepramin; Amicar; Amocap; Caproamin; Caprocat; Caprolisin; E-Capro; Epsicaprom; Hemocid; Inselon; Ipron; Ipsilon; Kai Nai Yin; Minocap; Plaslloid; Resplamin

$$$$


definition_checksum: d3227f954123bbe2c38a82ec30fc0d13
format: sdf
definition:
  Mrv0541 11221314242D          

 21 24  0  0  0  0            999 V2000
    6.6802   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -5.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -5.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802   -5.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925   -3.8657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3926   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802   -2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -3.8657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6802   -4.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5692   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049   -4.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018   -4.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -1.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135   -1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8296   -4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  2  1  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
  3  2  1  0  0  0  0
  4 12  1  0  0  0  0
 13 12  1  0  0  0  0
  4  3  2  0  0  0  0
  9 10  1  0  0  0  0
 14  9  1  0  0  0  0
  9 17  1  1  0  0  0
  5 13  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  1  0  0  0
  8 14  1  0  0  0  0
 14 18  1  1  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 19  1  0  0  0  0
  3 19  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00514

> <SMILES>
[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/s2

> <INCHI_KEY>
InChIKey=MKXZASYAUGDDCJ-HPAQEFICNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.743370285703254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
271.193614427

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-triene

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.493774350666667

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
271.3972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.84630398780882

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
82.5632

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levomethorphan

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00514

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dextromethorphan

> <SYNONYMS>
d-Methorphan; delta-Methorphan; Dextromethorfan; Dextromethorphan; Dextrométhorphane; Dextromethorphanum; Dextrometorfano; DM; DMHM; DXM

> <BRANDS>
Balminil DM; Benylin DM; Delsym; Koffex DM; Romilar; Triaminic; Vicks Formula 44

> <SALTS>
Dextromethorphan hydrobromide

$$$$


definition_checksum: 76f929a7efd94270d92779175a66424d
format: sdf
definition:
  Mrv0541 02231214442D          

  5  4  0  0  0  0            999 V2000
    0.5834    0.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5834   -0.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -0.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    0.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00515

> <SMILES>
N[Pt](N)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/2ClH.2H2N.Pt/h2*1H;2*1H2;/q;;2*-1;+4/p-2

> <INCHI_KEY>
InChIKey=DQLATGHUWYMOKM-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.307110976312632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
296.939928001

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
Cl2H4N2Pt

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloroplatinumdiamine

> <JCHEM_LOGP>
0.04139999999999977

> <JCHEM_MASS>
298.035

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.061191028666678

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
22.8408

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cisplatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00515

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cisplatin

> <SYNONYMS>
CDDP; Cis-DDP; cis-diamminedichloroplatinum(II); Platinol-AQ

> <BRANDS>
Abiplatin; Cisplatyl; Platidiam; Platin; Platinol

$$$$


definition_checksum: 82af302cfcb6da25ff5fbaa679dd7803
format: sdf
definition:
  Mrv0541 02231214442D          

  9  6  0  0  0  0            999 V2000
    1.4290    2.4751    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00516

> <SMILES>
O.O=[Si]=O.O=[Al]O[Al]=O

> <INCHI_IDENTIFIER>
InChI=1S/2Al.O2Si.H2O.3O/c;;1-3-2;;;;/h;;;1H2;;;

> <INCHI_KEY>
InChIKey=SVPXDRXYRYOSEX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.437784817065243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
179.925141211

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
Al2H2O6Si

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxo[(oxoalumanyl)oxy]alumane silanedione hydrate

> <JCHEM_LOGP>
2.4684

> <JCHEM_MASS>
180.0609

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9690778890174876

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
4.236

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
oxo[(oxoalumanyl)oxy]alumane silica hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00516

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bentoquatam

> <BRANDS>
IvyBlock

$$$$


definition_checksum: ac0f66f117320881fe0e4090d41f6b8c
format: sdf
definition:
  Mrv0541 04191212132D          

 21 21  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9509   -0.1194    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2473    1.5548    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -3.2908   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  5  4  1  0  0  0  0
  4  9  1  0  0  0  0
  8  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00517

> <SMILES>
[Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1

> <INCHI_KEY>
InChIKey=QSFKGMJOKUZAJM-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.09426445135527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
361.16164192

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H32BrNO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium bromide

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.6658537558050786

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MASS>
362.345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.081515659380068

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
93.2643

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium bromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00517

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Anisotropine Methylbromide

> <SYNONYMS>
Octatropine methylbromide

> <BRANDS>
Endovalpin; Lytispasm; Valpin

$$$$


name: 518
definition_checksum: b486f134b8c8091329400730ce2eedf5
format: sdf
definition:
518
  Mrv0541 02231214442D          

 18 19  0  0  0  0            999 V2000
    3.7935    0.9644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2617   -0.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241   -1.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176    0.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.5245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    0.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4366   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742   -1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00518

> <SMILES>
CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

> <INCHI_KEY>
InChIKey=HXHWSAZORRCQMX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.299526525940255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
265.088497429

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[6-(propylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.2045250309999993

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
265.331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.94217505268799

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.513021589528856

> <JCHEM_PKA_STRONGEST_BASIC>
4.274294292080156

> <JCHEM_POLAR_SURFACE_AREA>
67.01

> <JCHEM_REFRACTIVITY>
73.00909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
albendazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00518

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Albendazole

> <SYNONYMS>
Albendazol; Albendazol; Albendazole; Albendazolum; Ricobendazole; Rycobendazole

> <BRANDS>
Abentel; ABZ; Acure; Adazol; AL; Albenza; Band; Bandy; Bazole; Ben-A; Benrod; Bentil; Benzol; Benzole; Bevindazol; Biwom; Bruzol; Buxol; Cental; Champs; Ciclopar; Cidazole; Clearworm; Dalben; Despar; Eskazole; Zentel; Zolben

$$$$


name: 519
definition_checksum: 88b78114c40da1d5548e453da9cf04f9
format: sdf
definition:
519
  Mrv0541 02231214442D          

 33 35  0  0  1  0            999 V2000
    7.0831   -1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385   -3.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385   -2.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    2.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4937    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195   -2.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811    0.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389   -3.1285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2389   -2.3035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0195   -3.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -2.7160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5244   -3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -0.6538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9175   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302    0.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6229    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    2.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -3.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -1.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
 18  7  1  6  0  0  0
 20  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  6  0  0  0
  9 13  1  0  0  0  0
  9 33  1  1  0  0  0
 10 11  1  0  0  0  0
 11 17  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 31  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00519

> <SMILES>
[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=VXFJYXUZANRPDJ-WTNASJBWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.7908268482963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
430.246772208

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H34N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.9473587942916133

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
430.5372

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.799917848495624

> <JCHEM_PKA_STRONGEST_BASIC>
5.2056489674218

> <JCHEM_POLAR_SURFACE_AREA>
95.93999999999998

> <JCHEM_REFRACTIVITY>
115.78779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trandolapril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00519

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trandolapril

> <SYNONYMS>
Trandolaprilum

> <BRANDS>
Mavik

$$$$


definition_checksum: bb139f7e53a04d8bdd622ecb8a0c2470
format: sdf
definition:
  Mrv0541 02231214442D          

 77 80  0  0  0  0            999 V2000
   -0.7403    3.8598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5653    3.8598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9778    3.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    3.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    3.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403    2.4309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3278    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    1.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    0.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3279    0.2874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9096   -0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    3.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    4.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    4.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5654   -0.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4419    2.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    4.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2149    2.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9538    2.9498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5310    2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488    1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3354    1.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    3.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -1.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0151   -2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -2.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4946   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504   -2.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -2.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -1.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538    0.2356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2492    1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -0.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2147   -1.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -2.6745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9994   -2.8538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2467   -3.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -3.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573   -2.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344   -4.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766   -5.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540   -5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890   -4.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416   -5.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    0.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7218    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9897    1.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -0.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  6  4  1  6  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  9  8  1  6  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
  5 12  2  0  0  0  0
  2 13  1  6  0  0  0
  1 14  1  6  0  0  0
  7 15  1  0  0  0  0
 10 15  1  0  0  0  0
  7 16  2  0  0  0  0
 10 17  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  1  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  6  0  0  0
 24  5  1  1  0  0  0
 30 19  1  0  0  0  0
 19 33  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  6  0  0  0
 30 35  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  2  0  0  0  0
 43 37  1  0  0  0  0
 43 42  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  6  0  0  0
 46 49  1  6  0  0  0
 47 50  2  0  0  0  0
 47 54  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 52 55  1  0  0  0  0
 39 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 56 60  1  6  0  0  0
 39 38  1  1  0  0  0
 61 62  1  0  0  0  0
 61 66  1  0  0  0  0
 67 62  1  0  0  0  0
 63 64  1  0  0  0  0
 70 63  1  0  0  0  0
 64 65  1  0  0  0  0
 64 75  1  0  0  0  0
 65 66  1  0  0  0  0
 67 68  1  0  0  0  0
 71 68  1  0  0  0  0
 69 70  1  0  0  0  0
 73 69  1  0  0  0  0
 70 76  1  0  0  0  0
 71 72  1  0  0  0  0
 74 72  1  0  0  0  0
 74 77  2  0  0  0  0
 20 74  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00520

> <SMILES>
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN

> <INCHI_IDENTIFIER>
InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1

> <INCHI_KEY>
InChIKey=JYIKNQVWKBUSNH-OGZDCFRISA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
117.51790506775998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_EXACT_MASS>
1092.643062196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C52H88N10O15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-4.824428610646292

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
1093.3131

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.287310993586567

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.752074792557577

> <JCHEM_PKA_STRONGEST_BASIC>
9.75694406706686

> <JCHEM_POLAR_SURFACE_AREA>
412.03000000000003

> <JCHEM_REFRACTIVITY>
278.7797

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00520

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Caspofungin

> <BRANDS>
Cancidas

> <SALTS>
Caspofungin acetate

$$$$


name: 521
definition_checksum: 598b9ddafeeeac3cd1c5311e8ddfb9ca
format: sdf
definition:
521
  Mrv0541 02231214442D          

 21 22  0  0  1  0            999 V2000
    4.5214    0.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -1.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -2.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.8069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215   -0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   -3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   -0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00521

> <SMILES>
CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)

> <INCHI_KEY>
InChIKey=LWAFSWPYPHEXKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.789724060000694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
292.178692644

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H24N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.4181688770000005

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MASS>
292.3734

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.18959422301824

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.408521242479178

> <JCHEM_PKA_STRONGEST_BASIC>
9.75944617220637

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
83.14160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carteolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00521

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carteolol

> <SYNONYMS>
Carteololum

> <BRANDS>
Endak; Ocupress

> <SALTS>
Carteolol Hydrochloride

$$$$


name: 523
definition_checksum: 0c2157b1c3aed7fbd29841c0d1a6df08
format: sdf
definition:
523
  Mrv0541 02231214442D          

 22 22  0  0  0  0            999 V2000
    0.9574   -5.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -5.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3877   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3877   -2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732   -2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587   -2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2859   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443   -2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -3.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -4.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  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
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00523

> <SMILES>
C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+

> <INCHI_KEY>
InChIKey=SHGAZHPCJJPHSC-ZVCIMWCZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.951277654032104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.014367711

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
300.4351

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.996647744997455

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
97.79079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-cis-retinoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00523

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Alitretinoin

> <SYNONYMS>
9-cis-Retinoic acid; Alitretinoin; Alitretinoína; Alitrétinoïne; Alitretinoinum

> <BRANDS>
Panretin; Toctino

$$$$


