# compounds

name: 706
definition_checksum: c949e57270cfe3c2a3c9339b10e9cc0e
format: sdf
definition:
706
  Mrv0541 02231214562D          

 28 29  0  0  1  0            999 V2000
    3.7935    3.7910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.9842    0.0000 O   0  0  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
    2.9685    3.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.6342    0.0000 O   0  0  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
    3.7935    4.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2224    1.3159    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
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  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
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 20 22  2  0  0  0  0
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 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00706

> <SMILES>
CCOC1=CC=CC=C1OCCN[C@H](C)CC1=CC(=C(OC)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=DRHKJLXJIQTDTD-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.95205639905195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
408.171892706

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzene-1-sulfonamide

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.038114116278142

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
408.512

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.932656072654002

> <JCHEM_PKA_STRONGEST_BASIC>
9.284809828172845

> <JCHEM_POLAR_SURFACE_AREA>
99.88

> <JCHEM_REFRACTIVITY>
108.8649

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tamsulosin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00706

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tamsulosin

> <SYNONYMS>
Tamsulosin; Tamsulosina; Tamsulosine; Tamsulosinum

> <BRANDS>
Betamsal; Contiflo XL; Flomax; Flomaxtra; Harnal D; Maxrin; Mecir; Omexel; Omipro; Omix; Omnic; Pradif; Ranomax; Salover; Secotex; Stronazon; Tamsact; Tamsol; Tamsul; Urimax

> <SALTS>
Tamsulosin Hydrochloride

$$$$


definition_checksum: d92f85656b179e52849540f179acf40b
format: sdf
definition:
  Mrv0541 04191212142D          

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 18 17  2  0  0  0  0
 14 13  1  0  0  0  0
 17 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
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 28 30  1  0  0  0  0
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 12 33  1  0  0  0  0
 34 10  1  0  0  0  0
 24 35  1  0  0  0  0
 36 22  1  0  0  0  0
 26 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 26 42  1  0  0  0  0
 44 43  1  0  0  0  0
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 47 45  2  0  0  0  0
 47 46  1  0  0  0  0
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 51 50  2  0  0  0  0
 52 50  1  0  0  0  0
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 54 52  2  0  0  0  0
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 57 56  1  0  0  0  0
 58 56  2  0  0  0  0
 59 57  1  0  0  0  0
 60 58  1  0  0  0  0
 60 59  2  0  0  0  0
 56 55  1  0  0  0  0
 59 61  1  0  0  0  0
 63 62  2  0  0  0  0
 64 62  1  0  0  0  0
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 66 64  2  0  0  0  0
 66 65  1  0  0  0  0
 62 48  1  0  0  0  0
 65 61  2  0  0  0  0
 60 67  1  0  0  0  0
 58 68  1  0  0  0  0
 69 45  1  0  0  0  0
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 70 72  1  0  0  0  0
 72 73  2  0  0  0  0
 54 74  1  0  0  0  0
 75 52  1  0  0  0  0
 66 76  1  0  0  0  0
 77 64  1  0  0  0  0
 68 78  1  0  0  0  0
 68 79  1  0  0  0  0
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 87 90  2  0  0  0  0
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 93 91  1  0  0  0  0
 94 92  1  0  0  0  0
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 95 94  1  0  0  0  0
 91 90  1  0  0  0  0
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 98 97  1  0  0  0  0
 99 97  2  0  0  0  0
100 98  1  0  0  0  0
101 99  1  0  0  0  0
101100  2  0  0  0  0
 97 96  1  0  0  0  0
100102  1  0  0  0  0
104103  2  0  0  0  0
105103  1  0  0  0  0
106104  1  0  0  0  0
107105  2  0  0  0  0
107106  1  0  0  0  0
103 89  1  0  0  0  0
106102  2  0  0  0  0
101108  1  0  0  0  0
 99109  1  0  0  0  0
110 86  1  0  0  0  0
111110  1  0  0  0  0
112 88  1  0  0  0  0
111113  1  0  0  0  0
113114  1  0  0  0  0
113115  2  0  0  0  0
 95116  1  0  0  0  0
117 93  1  0  0  0  0
107118  1  0  0  0  0
119105  1  0  0  0  0
109 78  1  0  0  0  0
109120  1  0  0  0  0
119121  1  0  0  0  0
121122  1  0  0  0  0
122123  1  0  0  0  0
122124  2  0  0  0  0
 72 42  1  0  0  0  0
A   34
R
A   75
R
A  117
R
M  STY  1   1 GEN
M  SCN  1   1 HT 
M  SAL   1 15  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57
M  SAL   1 15  58  59  60  61  62  63  64  65  66  67  68  69  70  71  72
M  SAL   1 11  73  74  75  76  77  78  79  80  81  82  83
M  SDI   1  4   11.0072  -12.5840   11.0072   -3.8993
M  SDI   1  4   20.7972   -3.8993   20.7972  -12.5840
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00707

> <INCHI_IDENTIFIER>
InChI=1S/C99H110N12O13/c1-43-46(4)70-37-88-97(55(13)79(109-88)34-76-51(9)63(21-27-93(116)117)84(106-76)40-82-61(19-25-91(112)113)49(7)73(103-82)31-67(43)100-70)58(16)123-59(17)98-56(14)80-35-77-53(11)65(23-29-95(120)121)86(108-77)42-87-66(54(12)75(105-87)33-69-44(2)47(5)71(101-69)38-89(98)110-80)24-30-96(122)124-60(18)99-57(15)81-36-78-52(10)64(22-28-94(118)119)85(107-78)41-83-62(20-26-92(114)115)50(8)74(104-83)32-68-45(3)48(6)72(102-68)39-90(99)111-81/h31-36,40-42,58-60,70-72,103-105,109-111H,19-30,37-39H2,1-18H3,(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/b73-31-,74-32-,75-33-,76-34-,77-35-,78-36-,82-40-,83-41-,87-42-

> <INCHI_KEY>
InChIKey=NYQGMKORVNYSLZ-DZGUDHBZSA-N

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
199.94634936124262

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
1674.831531666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C99H110N12O13

> <JCHEM_IUPAC>
3-{14-[1-({3-[14-(1-{1-[10,14-bis(2-carboxyethyl)-5,9,15,19,20-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-3,5,7,9,11(23),12,14,16,18(21),19-decaen-4-yl]ethoxy}ethyl)-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl]propanoyl}oxy)ethyl]-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl}propanoic acid

> <JCHEM_LOGP>
5.5496411918667565

> <JCHEM_MASS>
1676.0053

> <JCHEM_PKA>
3.440252664455519

> <JCHEM_POLAR_SURFACE_AREA>
379.65

> <JCHEM_REFRACTIVITY>
496.59780000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_TRADITIONAL_IUPAC>
3-{14-[1-({3-[14-(1-{1-[10,14-bis(2-carboxyethyl)-5,9,15,19,20-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-3,5,7,9,11(23),12,14,16,18(21),19-decaen-4-yl]ethoxy}ethyl)-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl]propanoyl}oxy)ethyl]-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl}propanoic acid

> <DRUGBANK_ID>
DB00707

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Porfimer

> <SYNONYMS>
Dihaematoporphyrin Ether; Dihematoporphyrin ether; Photofrin II; Porfimer natrium; Porfimer sodico; Porfimère sodique; Porfimerum natricum

> <BRANDS>
PhotoBarr; Photofrin

> <SALTS>
Porfimer sodium

$$$$


name: 708
definition_checksum: 1b21fe542a1b7fce02cdd7e1ca074e7b
format: sdf
definition:
708
  Mrv0541 02231214562D          

 27 29  0  0  0  0            999 V2000
    3.2530   -3.1354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    1.7766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751    1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00708

> <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3

> <INCHI_KEY>
InChIKey=GGCSSNBKKAUURC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.851807995765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
386.202798904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(methoxymethyl)-1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl]-N-phenylpropanamide

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.6051731266666662

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MASS>
386.551

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.864673025343079

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
111.41590000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sufentanil

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00708

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sufentanil

> <SYNONYMS>
Sufentanil; Sufentanilo; Sufentanilum

> <BRANDS>
Chronogesic; Disufen; Fastfen; Sufenta; Sufenta Forte; Sufenta mite; Sufentil; Zuftil

> <SALTS>
Sufentanil Citrate

$$$$


name: 709
definition_checksum: 81e5c2d4459bce67709c6ab65d086722
format: sdf
definition:
709
  Mrv0541 02231214572D          

 15 16  0  0  1  0            999 V2000
    2.6665   -1.4952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -0.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -2.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4115   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.4952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2494    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  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  2  0  0  0  0
  8  5  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  1  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00709

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1

> <INCHI_KEY>
InChIKey=JTEGQNOMFQHVDC-NKWVEPMBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.69986366490535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
229.052111923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11N3O3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-1.0951075880000003

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
229.256

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.294605913828615

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16058074296490987

> <JCHEM_POLAR_SURFACE_AREA>
88.15

> <JCHEM_REFRACTIVITY>
55.1645

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lamivudine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00709

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lamivudine

> <SYNONYMS>
Lamivudin; Lamivudina; Lamivudine; Lamivudinum

> <BRANDS>
Amilitrap; Antiheb; Avilam; Avolam; Epivir; Epivir-HBV; Flamivud; Ganvirel; Hepavir; Hepitec; Heptavir; Heptodin; Heptodine; Heptovir; Lamda; Lamibergen; Lamidac; Lamitec; Lamivir; Zeffix

> <SALTS>
3-TC; GR 109714 X

$$$$


name: 710
definition_checksum: 4734fd63ac55b69062514050fb379039
format: sdf
definition:
710
  Mrv0541 02231214572D          

 19 18  0  0  1  0            999 V2000
    4.2433   -1.7464    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -2.5714    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577   -1.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -2.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998   -2.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -1.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -3.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -0.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288   -2.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595   -0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    3.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00710

> <SMILES>
CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)

> <INCHI_KEY>
InChIKey=MPBVHIBUJCELCL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.507715298841617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
319.094975119

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H23NO7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-2.4814348803220447

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MASS>
319.2289

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.424404471832097

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.660822293952346

> <JCHEM_PKA_STRONGEST_BASIC>
9.934858102751113

> <JCHEM_POLAR_SURFACE_AREA>
138.53

> <JCHEM_REFRACTIVITY>
71.1627

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00710

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ibandronate

> <SYNONYMS>
Ibandronic Acid

> <BRANDS>
ADRONiL; Bondronat; Boniva; Bonviva

> <SALTS>
Ibandronate sodium

$$$$


name: 711
definition_checksum: 1cedae223660a36f9b8f3b0a3531e5df
format: sdf
definition:
711
  Mrv0541 02231214572D          

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

> <DATABASE_ID>
DB00711

> <SMILES>
CCN(CC)C(=O)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3

> <INCHI_KEY>
InChIKey=RCKMWOKWVGPNJF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.886127253265887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
199.168462309

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H21N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl-4-methylpiperazine-1-carboxamide

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.0916058893333325

> <ALOGPS_LOGS>
0.07

> <JCHEM_MASS>
199.2932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.897879235789702

> <JCHEM_POLAR_SURFACE_AREA>
26.790000000000006

> <JCHEM_REFRACTIVITY>
58.276700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylcarbamazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00711

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diethylcarbamazine

> <SYNONYMS>
Carbamazine; Diethylcarbamazin; Diéthylcarbamazine; Diethylcarbamazinum; Dietilcarbamazina

> <BRANDS>
Banocide; Banocide Forte; Carbilazine; Caricide; Cypip; Decet; Dicarb; Diethizine; Eofil; Ethodryl; Hetrazan; Notezine; Spatonin; Supatonin

> <SALTS>
Diethylcarbamazine Citrate

$$$$


name: 712
definition_checksum: 04d09b41e03c53dec95d76f180d594d5
format: sdf
definition:
712
  Mrv0541 02231214572D          

 18 19  0  0  1  0            999 V2000
    1.6500    0.7466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00712

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)

> <INCHI_KEY>
InChIKey=SYTBZMRGLBWNTM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.231700553760707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
244.089957865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13FO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-fluoro-4-phenylphenyl)propanoic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.943907682

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
244.2609

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.421757643734796

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.29270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flurbiprofen

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00712

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Flurbiprofen

> <SYNONYMS>
Flurbiprofen; Flurbiprofene; Flurbiprofeno; Flurbiprofenum; S-flurbiprofen

> <BRANDS>
Acustop Cataplasma; Adofeed; Ansaid; Antadys; Cebutid; Flurofen; Froben; Froben Sr; Ocufen; Ocuflur; Stayban; Strefen; Strepfen; Strepsils; Strepsils Intensive; TransAct; Urbifen; Zepolas

> <SALTS>
Flurbiprofen Sodium

$$$$


name: 713
definition_checksum: bd82c20a6df358734405e0d508936b80
format: sdf
definition:
713
  Mrv0541 02231214572D          

 29 32  0  0  1  0            999 V2000
    6.4193    0.0644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -1.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222   -2.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -2.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -0.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    1.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -1.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207    0.3975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    1.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -0.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9042   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -1.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8029   -0.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8029   -1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5717   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5717   -1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988    1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    3.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    2.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    0.4616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
 13  8  1  1  0  0  0
  8 18  1  0  0  0  0
  9 20  2  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 14  1  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
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 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>
DB00713

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1

> <INCHI_KEY>
InChIKey=UWYHMGVUTGAWSP-JKIFEVAISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.60884583075184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
401.104541423

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19N3O5S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.6976949820000002

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
401.436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.650808618295354

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.750966590256605

> <JCHEM_PKA_STRONGEST_BASIC>
-0.11723067800138864

> <JCHEM_POLAR_SURFACE_AREA>
112.74

> <JCHEM_REFRACTIVITY>
101.83230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxacillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00713

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxacillin

> <SYNONYMS>
Oxacilina; Oxacillin; Oxacilline; Oxacillinum; Oxazocilline

> <BRANDS>
Bactocill; Biocilina; Bristopen; Dicloxal Ox; InfectoStaph; Ocillina; Oxacil; Oxacilina; Oxacilinã; Oxagram; Oxal; Oxamicin; Oxapen; Oxipen; Panadox; Penstapho; Prostafilina; Prostaphlin; Stafcil; Staficilin-N; Wydox

> <SALTS>
Oxacillin Sodium; Oxacillin Sodium Monohydrate

$$$$


name: 714
definition_checksum: 2304df18b0615b07c7022c1d9f807021
format: sdf
definition:
714
  Mrv0541 02231214572D          

 21 24  0  0  1  0            999 V2000
    3.4218    1.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    0.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4927    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8581   -0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667   -1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923   -1.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  1  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00714

> <SMILES>
[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1

> <INCHI_KEY>
InChIKey=VMWNQDUVQKEIOC-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.695470918767093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
267.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R)-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaene-3,4-diol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.8666352302639715

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
267.3224

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.675522487307173

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.576138261328986

> <JCHEM_PKA_STRONGEST_BASIC>
13.248854491119767

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
79.98810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apomorphine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00714

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Apomorphine

> <SYNONYMS>
(−)-10,11-dihydroxyaporphine; Apomorphin; R-(−)-apomorphine

> <BRANDS>
Apokyn; Ixense; Spontane; Uprima

> <SALTS>
Apomorphine Hydrochloride

$$$$


name: 715
definition_checksum: 4980500964cc8088f144169dfd32823f
format: sdf
definition:
715
  Mrv0541 02231214572D          

 24 27  0  0  1  0            999 V2000
    2.3645   -2.7308    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -0.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791    0.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  8 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00715

> <SMILES>
FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1

> <INCHI_KEY>
InChIKey=AHOUBRCZNHFOSL-YOEHRIQHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.482378819581655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
329.142721716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20FNO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.1482486886666656

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
329.3654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.774978204323723

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
88.02370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paroxetine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00715

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Paroxetine

> <BRANDS>
Aropax; Brisdelle ; Paxil; Paxil CR; PAXILCR; Pexeva; Sereupin; Seroxat; Seroxat CR

> <SALTS>
Paroxetine Hydrochloride ; Paroxetine Mesylate 

$$$$


name: 716
definition_checksum: 63fbc292eaade9a863f8cd2f0c34a534
format: sdf
definition:
716
  Mrv0541 02231214572D          

 27 29  0  0  0  0            999 V2000
    4.2684    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1628   -2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3488   -0.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -0.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724    0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1628    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9198   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9198   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 21 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00716

> <SMILES>
CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
InChIKey=RQTOOFIXOKYGAN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.94767554782052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
371.100501903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17NO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-ethyl-4,6-dioxo-10-propyl-4H,6H,9H-chromeno[7,6-b]pyridine-2,8-dicarboxylic acid

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.496716765666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
371.3408

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1166609308657067

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2765472407815217

> <JCHEM_PKA_STRONGEST_BASIC>
-4.173980844534424

> <JCHEM_POLAR_SURFACE_AREA>
121.21000000000002

> <JCHEM_REFRACTIVITY>
98.08599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nedocromil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00716

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nedocromil

> <SYNONYMS>
Nedocromil; Nedocromilo; Nedocromilum

> <BRANDS>
Alocril; Tilade

$$$$


name: 717
definition_checksum: f2f967ab911dcfbe48a56975009d3342
format: sdf
definition:
717
  Mrv0541 02231214572D          

 26 29  0  0  1  0            999 V2000
    6.6263    1.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.5186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3614    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -0.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  3  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00717

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=VIKNJXKGJWUCNN-XGXHKTLJSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.7145953508347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
298.193280076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.2172279373333335

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
298.4192

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.27829748806947

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594932036943536

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6634024140734995

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.4245

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norethindrone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00717

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Norethindrone

> <SYNONYMS>
17α-ethinyl-19-nortestosterone; 19-nor-17α-ethynyltestosterone; 19-Norethisterone; Norethisterone; Norethisteronum; Noretisterona

> <BRANDS>
Aygestin; Camila; Errin; HEATHER; Jencycla; Jolivette; LYZA; Micronor; NORLYROC; Primolut-N

> <SALTS>
Norethindrone Acetate 

$$$$


name: 718
definition_checksum: 25c030581f0491bf548514f595baee97
format: sdf
definition:
718
  Mrv0541 02231214572D          

 34 35  0  0  0  0            999 V2000
    6.2431   -0.8927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9816    0.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630   -2.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273   -0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376    1.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9212   -2.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    3.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.1140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360    1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266   -3.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6796    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423   -3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4108   -3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8828   -4.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1517    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703   -2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066   -1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0515    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  9  2  0  0  0  0
  1 27  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 23  1  0  0  0  0
  3 29  1  0  0  0  0
  4 24  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
 10 25  1  0  0  0  0
 10 28  1  0  0  0  0
 10 32  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  2  0  0  0  0
 12 28  2  0  0  0  0
 12 34  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 25 26  1  0  0  0  0
 28 31  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00718

> <SMILES>
CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N)N=CN=C12)OCOC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)

> <INCHI_KEY>
InChIKey=WOZSCQDILHKSGG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
49.001878806882644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
501.198849537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32N5O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}({[(2,2-dimethylpropanoyl)oxy]methoxy})phosphoryl)oxy]methyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
3.058480914000002

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MASS>
501.4705

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.588059554251494

> <JCHEM_PKA_STRONGEST_BASIC>
5.125871848290399

> <JCHEM_POLAR_SURFACE_AREA>
166.98000000000005

> <JCHEM_REFRACTIVITY>
119.9922

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[2-(6-aminopurin-9-yl)ethoxy]methyl[(2,2-dimethylpropanoyl)oxy]methoxyphosphoryl}oxy)methyl 2,2-dimethylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00718

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Adefovir Dipivoxil

> <SYNONYMS>
Adéfovir; Adefovir; Adefovir Pivoxil; Adefovirum

> <BRANDS>
A Di Xian; A Gan Ding; Adesera; Adfovir; Ailuwei; Antiva; Biovir; Dai Ding; Dinghe; Hepsera; Infovir; Jiule; Lifuzhi; Ming Zheng; Nafasera; Preveon; Pymefovir; Xinfunuo; Yilaifen

$$$$


name: 719
definition_checksum: 3ce13e56c970339891ec2ce6e66cae76
format: sdf
definition:
719
  Mrv0541 02231214572D          

 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
    2.6643    0.5102    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
    4.9554    1.9086    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
    3.1016    1.9086    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
    5.3926    0.5102    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
    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
    1.8412    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00719

> <SMILES>
CN1CCC(CC1)=C1C2=CC=CC=C2CCC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3

> <INCHI_KEY>
InChIKey=SEBMTIQKRHYNIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00924671743083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
290.178298714

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.747541202333333

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MASS>
290.4021

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.914622392996209

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
101.52870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00719

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Azatadine

> <SYNONYMS>
Azatadin; Azatadina; Azatadine; Azatadinum

> <BRANDS>
Idumed; Optimine; Zadine

> <SALTS>
Azatadine Maleate

$$$$


name: 720
definition_checksum: c44a961a491a3073c2aff4471bb3ab7d
format: sdf
definition:
720
  Mrv0541 02231214572D          

 11 10  0  0  0  0            999 V2000
    2.8760    0.5977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -0.8312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    0.2958    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.5292    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    0.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    1.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -0.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    0.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -0.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -0.1167    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  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00720

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

> <INCHI_IDENTIFIER>
InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)

> <INCHI_KEY>
InChIKey=ACSIXWWBWUQEHA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.295152638978966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
243.886016298

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH4Cl2O6P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.06669455533333335

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
244.892

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.3807016226800877

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6193091569714033

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
38.2136

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloro(phosphono)methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00720

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Clodronate

> <SYNONYMS>
Acide Clodronique; Acido Clodronico; Acidum Clodronicum; Clodronsäure; Dichloromethylidene diphosphonate

> <BRANDS>
Bonefos; Clasteon; Lodronat; Loron; Lytos; Ostac; Sindronat

> <SALTS>
Disodium clodronate

$$$$


name: 721
definition_checksum: 211c413e3e58ec4a86e459abade4693f
format: sdf
definition:
721
  Mrv0541 02231214572D          

 17 17  0  0  0  0            999 V2000
    3.0791    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8092    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
    3.0791    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00721

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

> <INCHI_KEY>
InChIKey=MFDFERRIHVXMIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.805002661131233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
236.152477894

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H20N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 4-aminobenzoate

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.880057257666666

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MASS>
236.3101

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.961552083859328

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
70.30000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00721

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Procaine

> <SYNONYMS>
2-Diethylaminoethyl p-aminobenzoate; Novocaine; p-Aminobenzoic acid 2-diethylaminoethyl ester; Vitamin H3; β-(diethylamino)ethyl 4-aminobenzoate; β-(diethylamino)ethyl p-aminobenzoate

> <BRANDS>
Novocain

> <SALTS>
Procaine Hydrochloride

$$$$


name: 722
definition_checksum: af1839dce39f94f9aa277106e81bfafb
format: sdf
definition:
722
  Mrv0541 02231214572D          

 29 30  0  0  1  0            999 V2000
    5.6655    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0162    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    1.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185    2.4980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3634    3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    2.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    3.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  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 14  1  0  0  0  0
 13  7  1  1  0  0  0
 16  7  1  1  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  1  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00722

> <SMILES>
NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=RLAWWYSOJDYHDC-BZSNNMDCSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.501174735482024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
405.226371117

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H31N3O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-6-amino-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-3.102603245726448

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MASS>
405.4879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.850622320338458

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1725657699887164

> <JCHEM_PKA_STRONGEST_BASIC>
10.208230835264743

> <JCHEM_POLAR_SURFACE_AREA>
132.95999999999998

> <JCHEM_REFRACTIVITY>
107.3691

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lisinopril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00722

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lisinopril

> <SYNONYMS>
Lisinopril; Lisinoprilum

> <BRANDS>
Acebitor; Acemin; Acerbon; Acinopril; Bellisin; Biopril; Dapril; Fibsol; Fisopril; Hipril; Linopril; Lisipril; Noperten; Presiten; Prinivil; Ranolip; Ranopril; Rantex; Sinopren; Sinopril; Tensopril; Zestril

$$$$


name: 723
definition_checksum: 4e56e2d76ea7d71d0922ca539bac3166
format: sdf
definition:
723
  Mrv0541 02231214572D          

 15 15  0  0  1  0            999 V2000
    3.0791    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00723

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3

> <INCHI_KEY>
InChIKey=WJAJPNHVVFWKKL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.787344957938593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
211.120843415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17NO3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.5699118033333335

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
211.2576

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605220064184017

> <JCHEM_PKA_STRONGEST_BASIC>
9.278000429724608

> <JCHEM_POLAR_SURFACE_AREA>
64.71

> <JCHEM_REFRACTIVITY>
57.8391

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00723

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methoxamine

> <SYNONYMS>
Méthoxamédrine; Methoxamin; Méthoxamine; Methoxaminum; Metoxamina

> <BRANDS>
Mexan; Vasoxine; Vasoxyl

> <SALTS>
Methoxamine Hydrochloride

$$$$


name: 724
definition_checksum: 39a961a16fdf0e7024d880faf414e4d2
format: sdf
definition:
724
  Mrv0541 02231214572D          

 18 20  0  0  0  0            999 V2000
    3.2646    0.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -0.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -1.8983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    1.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447    2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00724

> <SMILES>
CC(C)CN1C=NC2=C1C1=CC=CC=C1N=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)

> <INCHI_KEY>
InChIKey=DOUYETYNHWVLEO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.667390856253917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
240.137496532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.6506694719999997

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
240.3036

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.397918887205608

> <JCHEM_POLAR_SURFACE_AREA>
56.730000000000004

> <JCHEM_REFRACTIVITY>
72.5446

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imiquimod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00724

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Imiquimod

> <SYNONYMS>
Imiquimod; Imiquimodum; Zartra

> <BRANDS>
Aldara; Beselna; Imimore; Imiquad; Labimiq; Li Di; Miquimod; Nan Bo; Nilwart; Omiquidar; Tian Rui; Vetland; Vyloma; You Care; Youbiqing; Zyclara

> <SALTS>
Imiquimod acetate

$$$$


definition_checksum: bf7f35917d5b9a4c70086b3fe3bae5fb
format: sdf
definition:
  Mrv0541 04191212142D          

 22 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  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
    0.7145    1.2375    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  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  0  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
 16  1  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  6  1  0  0  0  0
  3  5  1  0  0  0  0
  2  4  2  0  0  0  0
  7  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 12  1  0  0  0  0
 12 17  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  CHG  2  17   1  18  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00725

> <SMILES>
[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1

> <INCHI_KEY>
InChIKey=FUFVKLQESJNNAN-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.180026048888866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
369.093956286

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24BrNO3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-2.5684691821384122

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MASS>
370.281

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.99095591421507

> <JCHEM_PKA_STRONGEST_BASIC>
-4.114955883122328

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
91.719

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00725

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Homatropine Methylbromide

> <SYNONYMS>
8-Methylhomatropinium bromide; Homatropine methylbromide; Methylhomatropine; Methylhomatropine bromide; Omatropina metilbromuro; Tropinium methobromide mandelate

$$$$


name: 726
definition_checksum: 9e7f8518eeb1179893ab144e839e87c9
format: sdf
definition:
726
  Mrv0541 02231214572D          

 22 24  0  0  1  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
    3.1820   -0.4715    0.0000 C   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
    3.1819   -1.2637    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
    2.4959   -0.0755    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  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  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 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>
DB00726

> <SMILES>
CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3

> <INCHI_KEY>
InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.671602589169126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
294.209598842

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26N2

> <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}-2-methylpropyl)dimethylamine

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.7578923536666675

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
294.4338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368596207449

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
95.02200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimipramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00726

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trimipramine

> <SYNONYMS>
beta-Methylimipramine; Trimeprimina; Trimeprimine; Trimipramina; Trimipramine; Trimipraminum

> <BRANDS>
Herphonal; Sapilent; Stangyl; Surmontil; Trimidura; Trimineurin; Tripress; Tydamine

> <SALTS>
Trimipramine maleate

$$$$


name: 727
definition_checksum: 572ef5710ad1d99db2c76ac68978e8f6
format: sdf
definition:
727
  Mrv0541 02231214572D          

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

> <DATABASE_ID>
DB00727

> <SMILES>
[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2

> <INCHI_KEY>
InChIKey=SNIOPGDIGTZGOP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
15.559656644152696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
227.002578773

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5N3O9

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-bis(nitrooxy)propyl nitrate

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.9358406423333336

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
227.0865

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.596258243303704

> <JCHEM_POLAR_SURFACE_AREA>
165.15

> <JCHEM_REFRACTIVITY>
40.5981

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(nitrooxy)propyl nitrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00727

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nitroglycerin

> <SYNONYMS>
Glyceroli trinitratis ; Glyceroltrinitrat; Glyceryl trinitrate; NG; Nitroglicerina; Nitroglycerol; Nitromed; Trinitrine; Trinitroglycerin

> <BRANDS>
Deponit; Dermatrans; Gen-Nitro; Glytrin; Glytrin Spray; Minitran; Natispray; Nitro-Dur; Nitrocap; Nitroderm TTS; Nitrolingual; Nitrolingual Pump Spray; NitroMist; Nitrostat; Rectiv; Rectogesic; Rhotrimine; Stangyl; Surmontil; Transderm-Nitro; Tridil; Trimonit; Trinipatch; Triniplas; Trinispray; Trinitrin Simplex Laleuf; Trinitron; Trinitrosan; Trintek; Trocer; Trocer SR; Vasolator; Vasovin; Venitrin; Vernies; Willlong

$$$$


name: 728
definition_checksum: c0c512ad3fb8d8bb514a6ecbce831bff
format: sdf
definition:
728
  Mrv0541 02231214572D          

 42 47  0  0  1  0            999 V2000
    8.5518    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -2.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    0.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    1.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6020   -0.1146    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -0.5271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5149    0.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8004   -0.9396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0859   -0.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3351   -0.9452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7770   -0.1146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2955    0.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2955   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -1.8045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0859    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568   -2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -0.9154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3416   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6020    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3866   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -1.8105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3470   -0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3866    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8716    0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008    1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571    2.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441   -2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5848   -1.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3745   -1.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575   -0.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311   -2.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 32  1  0  0  0  0
 27  2  1  6  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 32  2  0  0  0  0
 12  5  1  1  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
 23  6  1  1  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 39  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  1  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 40  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 41  1  6  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  6  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 38  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00728

> <SMILES>
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
InChIKey=YXRDKMPIGHSVRX-OOJCLDBCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
62.86835861060434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
529.400533194

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C32H53N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-14-(acetyloxy)-5-hydroxy-2,15-dimethyl-4-(morpholin-4-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-(prop-2-en-1-yl)pyrrolidin-1-ium

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
-0.3312216821384105

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MASS>
529.7742

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.585371397452683

> <JCHEM_PKA_STRONGEST_BASIC>
7.962950682284936

> <JCHEM_POLAR_SURFACE_AREA>
59

> <JCHEM_REFRACTIVITY>
161.65109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rocuronium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00728

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rocuronium

> <BRANDS>
Esmeron; Zemuron

> <SALTS>
Rocuronium bromide

$$$$


name: 729
definition_checksum: ce9910f3013c53881c3dedd3a3a1b62e
format: sdf
definition:
729
  Mrv0541 02231214572D          

 27 28  0  0  0  0            999 V2000
    2.0077    8.1586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    8.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    7.7461    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4202    7.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    8.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    1.1575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8720    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    4.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    4.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    8.1586    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 27  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
  6 13  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
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00729

> <SMILES>
COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

> <INCHI_KEY>
InChIKey=BREMLQBSKCSNNH-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.561245444595855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
389.166079047

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diphenylmethylidene)-1,1-dimethylpiperidin-1-ium methyl sulfate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
-0.14609018880507812

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MASS>
389.508

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
111.69100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(diphenylmethylidene)-1,1-dimethylpiperidin-1-ium methyl sulfate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00729

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Diphemanil Methylsulfate

> <SYNONYMS>
Diphemanil methylsulfat; Diphemanili metilsulfas ; Métilsulfate de Diphémanil; Metilsulfato de difemanilo; Vagophemanil

> <BRANDS>
Demotil; Prantal; Prentol

$$$$


name: 730
definition_checksum: f796390a5633afa6a23925edad954f27
format: sdf
definition:
730
  Mrv0541 02231214572D          

 14 16  0  0  0  0            999 V2000
    6.4356    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.8265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510   -0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00730

> <SMILES>
N1C2=CC=CC=C2N=C1C1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)

> <INCHI_KEY>
InChIKey=WJCNZQLZVWNLKY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.02122404273486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
201.036067929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7N3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.328917354333333

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
201.248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.276095741722969

> <JCHEM_PKA_STRONGEST_BASIC>
4.07578078004297

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
64.90650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiabendazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00730

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Thiabendazole

> <SYNONYMS>
TBDZ; TBZ; Tiabendazole

> <BRANDS>
Mintezol

$$$$


definition_checksum: 00e120aadf9c062f73074bbcdd45b492
format: sdf
definition:
 
  Mrv0541 02231214572D          
 
 23 24  0  0  1  0            999 V2000
   11.9276   -8.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9276   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6439   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3559   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3559   -8.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6439   -7.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0652   -7.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7777   -8.3820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4903   -7.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2053   -8.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4893   -7.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7795   -9.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4950   -9.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4968  -10.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2086   -9.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7843  -10.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7862  -11.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016  -12.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2152  -11.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2134  -10.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016  -12.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2161  -13.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7871  -13.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  8 12  1  6  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
  5  7  1  0  0  0  0
 13 15  2  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00731

> <SMILES>
CC(C)C1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15?,16-,17-/m1/s1

> <INCHI_KEY>
InChIKey=OELFLUMRDSZNSF-YJEKIOLLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.574630417038684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
317.199093735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-phenyl-2-{[4-(propan-2-yl)cyclohexyl]formamido}propanoic acid

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.028570731333334

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
317.4226

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.278029548687222

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.997252782578585

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3783004110880809

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
89.4605

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(4-isopropylcyclohexyl)formamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00731

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nateglinide

> <BRANDS>
Fastic; Starlix; Starsis

> <SALTS>
SDZ-DJN 608

$$$$


name: 732
definition_checksum: 80d17731457b72781d454bab66d9c957
format: sdf
definition:
732
  Mrv0541 02231214582D          

 67 72  0  0  1  0            999 V2000
   18.9410   -2.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635    5.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9410   -1.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270    6.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8391   -1.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1265    1.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8391   -2.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8890    0.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4576   -6.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8866   -5.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3142   -2.5279    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6515    2.4735    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.0286   -2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3142   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4891   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7431   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0286   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9016   -3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390    1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0286   -3.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7431   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766   -1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8890    1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4806   -2.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7431   -4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4806   -1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647    4.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2281   -2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2281   -1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238    5.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2516   -1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015    1.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7431   -5.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4576   -3.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4576   -5.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1721   -4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1721   -5.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0141   -1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5390    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6016   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3640    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   -2.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7766   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9379   -0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430    6.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7431   -6.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8866   -6.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  1 59  1  0  0  0  0
  2 40  1  0  0  0  0
  2 60  1  0  0  0  0
  3 41  1  0  0  0  0
  3 62  1  0  0  0  0
  4 42  1  0  0  0  0
  4 63  1  0  0  0  0
  5 43  1  0  0  0  0
  5 55  1  0  0  0  0
  6 44  1  0  0  0  0
  6 56  1  0  0  0  0
  7 43  2  0  0  0  0
  8 44  2  0  0  0  0
  9 49  1  0  0  0  0
  9 64  1  0  0  0  0
 10 50  1  0  0  0  0
 10 65  1  0  0  0  0
 11 53  1  0  0  0  0
 11 66  1  0  0  0  0
 12 54  1  0  0  0  0
 12 67  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 29  1  0  0  0  0
 21 33  2  0  0  0  0
 22 30  1  0  0  0  0
 22 34  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 35  1  0  0  0  0
 28 36  1  0  0  0  0
 29 37  2  0  0  0  0
 30 38  2  0  0  0  0
 31 43  1  0  0  0  0
 32 44  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 45  2  0  0  0  0
 35 47  1  0  0  0  0
 36 46  2  0  0  0  0
 36 48  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 45 49  1  0  0  0  0
 46 50  1  0  0  0  0
 47 51  2  0  0  0  0
 48 52  2  0  0  0  0
 49 53  2  0  0  0  0
 50 54  2  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 61  1  0  0  0  0
 58 61  1  0  0  0  0
M  CHG  2  13   1  14   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00732

> <SMILES>
COC1=C(OC)C=C(CC2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3C2CC2=CC(OC)=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2

> <INCHI_KEY>
InChIKey=YXSLJKQTIDHPOT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
104.67305300661987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
928.508525778

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C53H72N2O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
-0.9590320619434906

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MASS>
929.145

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.618566918135095

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.016506926807132

> <JCHEM_PKA_STRONGEST_BASIC>
-4.114322707937125

> <JCHEM_POLAR_SURFACE_AREA>
126.44000000000003

> <JCHEM_REFRACTIVITY>
280.6771999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atracurium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00732

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Atracurium

> <BRANDS>
Tracrium

$$$$


definition_checksum: cee137ca45d2422333d2a7a90c0586b8
format: sdf
definition:
  Mrv0541 04191212142D          

 10 10  0  0  0  0            999 V2000
   -0.7500    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.5125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -0.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  5  7  2  0  0  0  0
  7  4  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
M  CHG  1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00733

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1

> <INCHI_KEY>
InChIKey=JBKPUQTUERUYQE-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.440492749796206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
137.07148792

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C7H9N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1E)-(hydroxyimino)methyl]-1-methylpyridin-1-ium

> <ALOGPS_LOGP>
-3.04

> <JCHEM_LOGP>
-3.257118933138412

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
137.1592

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.780617630287852

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1289754210509502

> <JCHEM_POLAR_SURFACE_AREA>
36.47

> <JCHEM_REFRACTIVITY>
40.326499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pralidoxime

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00733

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pralidoxime

> <SYNONYMS>
2-PAM; Pralidoxim; Pralidoxima; Pralidoxime; Pralidoximum

> <BRANDS>
Contrathion; Nispam; Pamcl; Pampara; Pamu; Pralidoxime Chloride; Protopam; Protopam Chloride

> <SALTS>
Pralidoxime Chloride

$$$$


name: 734
definition_checksum: 7655f55a03fc34195eaead1aa2bfd2e9
format: sdf
definition:
734
  Mrv0541 02231214582D          

 30 34  0  0  0  0            999 V2000
    1.6500   -0.1193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -1.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223   -0.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    0.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5367    0.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -1.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223    1.9236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208   -0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0218    0.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5367    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0218    1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    1.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 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>
DB00734

> <SMILES>
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3

> <INCHI_KEY>
InChIKey=RAPZEAPATHNIPO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27482568051404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
410.211804333

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.6276210843333327

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
410.4845

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763167358458391

> <JCHEM_POLAR_SURFACE_AREA>
61.940000000000005

> <JCHEM_REFRACTIVITY>
114.54920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
risperidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00734

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Risperidone

> <SYNONYMS>
Risperidona; Risperidonum

> <BRANDS>
Risperdal; Risperdal Consta; Risperdal M-Tab; Risperidal M-Tab; Risperin; Rispolept; Rispolin; Sequinan

$$$$


name: 735
definition_checksum: 3c9cd49f7fe0a72a52253d3d033045eb
format: sdf
definition:
735
  Mrv0541 02231214582D          

 22 24  0  0  1  0            999 V2000
    4.5079    0.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0790   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  3  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00735

> <SMILES>
CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+

> <INCHI_KEY>
InChIKey=OZGNYLLQHRPOBR-DHZHZOJOSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.04545714727199

> <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>
methyl(naphthalen-1-ylmethyl)(3-phenylprop-2-en-1-yl)amine

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
5.238508130333333

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MASS>
287.3981

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.076115733353172

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
95.98210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl(naphthalen-1-ylmethyl)(3-phenylprop-2-en-1-yl)amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00735

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Naftifine

> <SYNONYMS>
Naftifin; Naftifina; Naftifine; Naftifinum

> <BRANDS>
A Mei; Ancent; Exoderil; Micosona; Naftifina; Naftin; Suadian

> <SALTS>
Naftifine Hydrochloride

$$$$


definition_checksum: 1476b63342905a461a24effe3c0a8d5b
format: sdf
definition:
  Mrv0541 04191212142D          

 24 26  0  0  0  0            999 V2000
   -2.4657   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -0.7614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -0.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -2.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -0.8623    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.0341   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.5228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120   -0.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -1.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574   -1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  1  2  1  0  0  0  0
 23  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6  3  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
 10  5  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 10  4  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00736

> <SMILES>
COC1=CC2=C(NC(=N2)[S@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m1/s1

> <INCHI_KEY>
InChIKey=SUBDBMMJDZJVOS-XMMPIXPASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42505991726972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
345.114712179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N3O3S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.433509123333334

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
345.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.31331009844061

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.677577423566118

> <JCHEM_PKA_STRONGEST_BASIC>
4.772863671565965

> <JCHEM_POLAR_SURFACE_AREA>
77.10000000000001

> <JCHEM_REFRACTIVITY>
93.6623

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00736

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Esomeprazole

> <SYNONYMS>
(-)-Omeprazole; (S)-Omeprazole; Esomeprazol; Ésoméprazole; Esomeprazolum; Perprazole

> <BRANDS>
Alenia; Awa-Block; Axagon; Cor; Cronopep; Emanera; Emep; Emozul; ES-OD; Esmep; Eso; Esofag; Esolok; Esomarfan; Esomenta; Esomep; Esomeprazol Genfar; Esopral; Esorest; Lucen; Nexiam; Nexium; Nexium i.v.

> <SALTS>
Esomeprazole Sodium

$$$$


name: 737
definition_checksum: d5b31c329430973077e4bf913d0c2fcb
format: sdf
definition:
737
  Mrv0541 02231214582D          

 28 31  0  0  1  0            999 V2000
    1.6500   -3.3001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    4.5080    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2224   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  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
 16 22  2  0  0  0  0
 17 23  2  0  0  0  0
 18 26  1  0  0  0  0
 19 24  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00737

> <SMILES>
CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3

> <INCHI_KEY>
InChIKey=OCJYIGYOJCODJL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.86953307259893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
390.186276581

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H27ClN2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
6.387941532333333

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MASS>
390.948

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.160772842506658

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
119.39220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meclizine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00737

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Meclizine

> <SYNONYMS>
Meclozine

> <BRANDS>
Antivert; Bonamine; Bonine; Chiclida; Dramamine; Meclicot; Navicalm; Postafen; Sea-Legs

> <SALTS>
Meclizine Hydrochloride

$$$$


name: 738
definition_checksum: d7862a59aff7d399b6fead63312197cc
format: sdf
definition:
738
  Mrv0541 02231214582D          

 25 26  0  0  0  0            999 V2000
    5.6655   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -5.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    4.8222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    4.8222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  2  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00738

> <SMILES>
NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)

> <INCHI_KEY>
InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.85340776240597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
340.189926032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
2.322452181

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
340.4195

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.127523837671355

> <JCHEM_POLAR_SURFACE_AREA>
118.19999999999999

> <JCHEM_REFRACTIVITY>
120.52940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentamidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00738

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pentamidine

> <SYNONYMS>
Pentamidin; Pentamidina; Pentamidindiisetionat; Pentamidine; Pentamidinum

> <BRANDS>
NebuPent; Pentacarinat; Pentacrinat; Pentam; Pentam 300; Pentamidine isethionate; Pneumopent

> <SALTS>
Pentamidine Isethionate

$$$$


name: 739
definition_checksum: 47ff0d9124b53ed29cd12a320cc65446
format: sdf
definition:
739
  Mrv0541 02231214582D          

 28 31  0  0  1  0            999 V2000
    7.4805    0.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -1.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    0.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1834   -2.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5424   -1.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    0.9280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    2.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959    0.3401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8640    0.3435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4805   -0.7399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9654   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126    1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938    1.5365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6329   -0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355   -1.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791    1.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    2.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    2.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940    0.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
 10  7  1  1  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  6  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00739

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1

> <INCHI_KEY>
InChIKey=DXVUYOAEDJXBPY-NFFDBFGFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.58154278946702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
389.140926929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23N3O4S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-0.015010228405816369

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MASS>
389.469

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.993524451963172

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.626005434143019

> <JCHEM_PKA_STRONGEST_BASIC>
5.474500567056694

> <JCHEM_POLAR_SURFACE_AREA>
89.94999999999999

> <JCHEM_REFRACTIVITY>
99.89940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hetacillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00739

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Hetacillin

> <SYNONYMS>
Hetacilina; Hetacillin; Hétacilline; Hetacillinum; Phenazacillin

> <BRANDS>
Natacillin; Versapen

> <SALTS>
Hetacillin Potassium

$$$$


name: 740
definition_checksum: 8ff7ebec85e15cfd3772bc42905b6856
format: sdf
definition:
740
  Mrv0541 02231214582D          

 15 16  0  0  0  0            999 V2000
    6.0031    0.5129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.4529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -0.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -0.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00740

> <SMILES>
NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)

> <INCHI_KEY>
InChIKey=FTALBRSUTCGOEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.58773356890207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
234.007468097

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H5F3N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.3999074026666665

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
234.198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.44059219702281

> <JCHEM_PKA_STRONGEST_BASIC>
4.573084910451721

> <JCHEM_POLAR_SURFACE_AREA>
48.14

> <JCHEM_REFRACTIVITY>
44.3727

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
riluzole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00740

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Riluzole

> <SYNONYMS>
Riluzol; Riluzole; Riluzolum

> <BRANDS>
Fanizan; Laidec; Lizolorol; Lizorolol; Rilustad; Rilutek; Sclefic; Xie Yi Li; Zolerilis

> <SALTS>
Riluzole Hydrochloride

$$$$


name: 741
definition_checksum: 0ad2a9d486565a890b22cb4e26e9314d
format: sdf
definition:
741
  Mrv0541 02231214582D          

 29 32  0  0  1  0            999 V2000
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 13  2  1  1  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  1  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  6  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 20 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00741

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=JYGXADMDTFJGBT-VWUMJDOOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.554430242228875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
362.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.2751664346666671

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
362.4599

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.86524229374907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.58472695897974

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846864231895191

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
97.39999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrocortisone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00741

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydrocortisone

> <SYNONYMS>
11beta-hydrocortisone; 11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione; 11β-hydrocortisone; 17-Hydroxycorticosterone; Cortisol; Hidrocortisona; Hydrocortisonum; Kendall's compound F; Reichstein's substance M

> <BRANDS>
A-HYDROCORT; Acticort; Aeroseb HC; Ala-Scalp; Alacort; Algicirtis; Anusol HC; Aquanil HC; Beta-HC; CaldeCORT; Cetacort; Colocort; Cortaid; CORTEF; Cortenema; Cortifoam; Delacort; Ficortril; Genacort; Glycort; Komed HC; Lacticare HC; Locoid; Mildison; Pandel; Preparation H Hydrocortisone Cream; Procto-Pak; Proctocream; Proctozone; Sanatison; Scalpicin Capilar; Schericur; Solu-Cortef; Texacort; U-Cort; Westcort

> <SALTS>
Hydrocortisone Acetate; Hydrocortisone Probutate; Hydrocortisone Valerate

$$$$


name: ChEBI
definition_checksum: 2ea9a94504ed89948ec675d5cd41ef19
format: sdf
definition:
ChEBI
  Mrv0541 04191212142D          

 12 11  0  0  1  0            999 V2000
    4.3754   -2.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946   -3.2870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8075   -2.8663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5267   -3.2705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2397   -2.8498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9588   -3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -3.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008   -4.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013   -2.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329   -4.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334   -2.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650   -4.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  2  8  1  6  0  0  0
  3  2  1  0  0  0  0
  3  9  1  1  0  0  0
  4  3  1  0  0  0  0
  4 10  1  1  0  0  0
  5  4  1  0  0  0  0
  5 11  1  6  0  0  0
  6  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00742

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.819193636818536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
182.07903818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-3.7300188486666666

> <ALOGPS_LOGS>
0.10

> <JCHEM_MASS>
182.1718

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.37874915684328

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.585200956788803

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974211614825128

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
38.40359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mannitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00742

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mannitol

> <SYNONYMS>
Fraxinine; Manitol; Manna Sugar; Mannit; Mannite; Mannitol; Mannitolum

> <BRANDS>
Anol; Aridol; Bronchitol; Deltamannit; Demanitol; Diurecide; Isotol; Manicol; Manit; Manitol Mein; Maniton; Mannigen; Mannisol; Mannisol A; Mannit; Mannit-Lösung; Mannite Actipharm; Osmitrol; Osmofundin; Osmohale; Osmosol; Osmosteril; Resectisol

$$$$


name: 743
definition_checksum: 1cc743d78015cc231c99e16ce455e5c9
format: sdf
definition:
743
  Mrv0541 02231214582D          

 63 60  0  0  1  0            999 V2000
   10.4811   13.8108    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
   11.5528    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    6.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6246    7.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    8.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8383    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    8.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9818    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    6.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4108    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    7.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7680    8.8607    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.0535    7.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7680   11.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3391   11.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1956   13.3983    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4811   12.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3376   12.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666   12.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0521    8.8607    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3376   10.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100   11.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3391    9.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666   10.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    8.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6246   10.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6246   10.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1956   10.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3391    8.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4811   11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5528    1.0808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3009    7.7304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2673    1.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0154    8.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8383    1.4933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5864    8.1429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0535   10.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100   12.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6246    8.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9818    1.0808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7299    7.7304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1239    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    7.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0535    8.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0521   11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666   10.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6963    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    8.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0535   10.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1956   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100    7.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0521   12.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0521    9.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    7.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100    6.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6246    5.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1956    5.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6246    5.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1956    5.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100    4.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 33  2  1  6  0  0  0
 34  3  1  6  0  0  0
  4 41  1  0  0  0  0
  4 53  1  0  0  0  0
 35  5  1  6  0  0  0
 36  6  1  6  0  0  0
 37  7  1  6  0  0  0
 38  8  1  6  0  0  0
 42  9  1  1  0  0  0
 43 10  1  1  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 46  1  0  0  0  0
 14 46  2  0  0  0  0
 15 51  1  0  0  0  0
 16 51  2  0  0  0  0
 17 52  1  0  0  0  0
 18 52  2  0  0  0  0
 19 54  1  0  0  0  0
 20 54  2  0  0  0  0
 21 55  1  0  0  0  0
 22 55  2  0  0  0  0
 23 28  1  0  0  0  0
 23 30  1  0  0  0  0
 23 40  1  0  0  0  0
 24 29  1  0  0  0  0
 24 31  1  0  0  0  0
 24 39  1  0  0  0  0
 25 32  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 44  1  0  0  0  0
 26 56  1  0  0  0  0
 27 45  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 31 41  1  0  0  0  0
 31 46  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  0  0  0  0
 34 36  1  0  0  0  0
 34 38  1  0  0  0  0
 35 42  1  0  0  0  0
 36 43  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 39 51  1  0  0  0  0
 40 52  1  0  0  0  0
 42 49  1  0  0  0  0
 43 50  1  0  0  0  0
 47 54  1  0  0  0  0
 48 55  1  0  0  0  0
 53 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  2  0  0  0  0
 61 63  2  0  0  0  0
 62 63  1  0  0  0  0
M  CHG  4   1   3  13  -1  17  -1  21  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00743

> <SMILES>
[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)C(COCC1=CC=CC=C1)C([O-])=O)CC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O11.2C7H17NO5.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1

> <INCHI_KEY>
InChIKey=OCDAWJYGVOLXGZ-VPVMAENOSA-K

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
48.506198062073224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
1058.317829604

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H62GdN5O21

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) ion bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) 8-(carboxylatomethyl)-5,11-bis(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecane-4,13-dioate

> <JCHEM_LOGP>
-4.1383861304971346

> <JCHEM_MASS>
1058.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.394828807998928

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.08544794494541819

> <JCHEM_PKA_STRONGEST_BASIC>
9.577350799529516

> <JCHEM_POLAR_SURFACE_AREA>
213.94

> <JCHEM_REFRACTIVITY>
154.36199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium(3+) bis(meglumine) 8-(carboxylatomethyl)-5,11-bis(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecane-4,13-dioate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00743

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gadobenate Dimeglumine

> <SYNONYMS>
Acide gadobenique; Acido gadobenico; Acidum gadobenicum ; Gadobenic acid; Gadobensäure

> <BRANDS>
Multihance; Multihance Multipack

$$$$


name: 744
definition_checksum: 2ecd3bd51a13c88c9273b2fdd47dd720
format: sdf
definition:
744
  Mrv0541 02231214582D          

 16 17  0  0  1  0            999 V2000
    3.8597    1.1874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.1910    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
  2  4  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 10 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>
DB00744

> <SMILES>
CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)

> <INCHI_KEY>
InChIKey=MWLSOWXNZPKENC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.13772048218238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
236.061948328

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.006172834999999

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
236.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.837783092710643

> <JCHEM_PKA_STRONGEST_BASIC>
-5.494153581458328

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
61.95950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zileuton

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00744

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Zileuton

> <SYNONYMS>
Leutrol; Zileuton; Zileuton; Zileutonum

> <BRANDS>
Zyflo; Zyflo CR

$$$$


name: 745
definition_checksum: 01016dfd7ce1b694de61f6a27f54fd05
format: sdf
definition:
745
  Mrv0541 02231214582D          

 19 20  0  0  1  0            999 V2000
    3.0791    0.2846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00745

> <SMILES>
NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)

> <INCHI_KEY>
InChIKey=YFGHCGITMMYXAQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.71469098957113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
273.082349419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H15NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diphenylmethane)sulfinylacetamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.5328344403333334

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
273.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.252638598305513

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.83976603780411

> <JCHEM_PKA_STRONGEST_BASIC>
-4.35941540875888

> <JCHEM_POLAR_SURFACE_AREA>
60.16

> <JCHEM_REFRACTIVITY>
77.38860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-diphenylmethanesulfinylacetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00745

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Modafinil

> <SYNONYMS>
Modafinil; Modafinilo; Modafinilum

> <BRANDS>
Alertec; Alertex; Aspendos; Forcilin; Mentix; Modasomil; Modavigil; Modiodal; Provake; Provigil; Resotyl; Sparlon; Stavigile; Vigicer; Vigil; Zalux

$$$$


name: 746
definition_checksum: efada82beed06f291da7e1febf5b9cfe
format: sdf
definition:
746
  Mrv0541 02231214582D          

 39 38  0  0  0  0            999 V2000
   14.2380   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9524    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0957   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0966    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8111   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2380   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8101    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0966    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8091   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9534   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5236    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2389    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6678    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5245   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3822   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6668   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3812    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0957   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8111   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5255    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 12  1  0  0  0  0
  3 33  2  0  0  0  0
  4 34  2  0  0  0  0
  5 35  2  0  0  0  0
  6 13  1  0  0  0  0
  7 37  2  0  0  0  0
  8 38  2  0  0  0  0
  9 19  1  0  0  0  0
  9 33  1  0  0  0  0
 10 21  1  0  0  0  0
 10 34  1  0  0  0  0
 11 25  1  0  0  0  0
 11 35  1  0  0  0  0
 12 26  1  0  0  0  0
 12 37  1  0  0  0  0
 13 28  1  0  0  0  0
 13 38  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 20 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 36  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00746

> <SMILES>
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)

> <INCHI_KEY>
InChIKey=UBQYURCVBFRUQT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
62.40535254154213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
560.353362542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H48N6O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-aminopentyl)-N-hydroxy-N'-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]carbamoyl}propanamido)pentyl]butanediamide

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-3.3651618260693423

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
560.684

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.390588453904945

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.915494126454605

> <JCHEM_PKA_STRONGEST_BASIC>
10.225199409093682

> <JCHEM_POLAR_SURFACE_AREA>
205.84000000000003

> <JCHEM_REFRACTIVITY>
144.9508

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deferoxamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00746

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Deferoxamine

> <SYNONYMS>
Deferoxamin; Deferoxamina; Déferoxamine; Deferoxaminum; Desferrioxamine; DFOA; DFOM

> <BRANDS>
Desferal; Desféral; Desferin

> <SALTS>
Deferoxamine Hydrochloride; Deferoxamine mesylate

$$$$


name: ChEBI
definition_checksum: cf09dd467dc85610e63245481c76228f
format: sdf
definition:
ChEBI
  Mrv0541 04191212142D          

 22 25  0  0  1  0            999 V2000
   16.9197  -13.7280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9196  -15.5818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7239  -15.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7240  -13.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2746  -14.2424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2746  -15.0674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5602  -14.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7692  -14.6346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4713  -14.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0819  -14.6549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9069  -14.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6214  -15.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6214  -15.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3358  -13.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0503  -13.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3358  -14.6549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0503  -15.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7648  -14.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0503  -15.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7648  -16.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4792  -15.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4792  -15.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
 10  4  1  0  0  0  0
  5  7  1  1  0  0  0
  6  7  1  1  0  0  0
  1  8  1  1  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  1  6  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 16  1  0  0  0  0
 16 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00747

> <SMILES>
CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1

> <INCHI_KEY>
InChIKey=STECJAGHUSJQJN-FWXGHANASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.410104071304197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
303.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.8949522950000002

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
303.3529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739865848086

> <JCHEM_PKA_STRONGEST_BASIC>
6.953523808607151

> <JCHEM_POLAR_SURFACE_AREA>
62.3

> <JCHEM_REFRACTIVITY>
79.72130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
scopolamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00747

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Scopolamine

> <SYNONYMS>
(-)-hyoscine; (-)-scopolamine; 6,7-Epoxytropine tropate; Hyoscine; scopine (−)-tropate

> <BRANDS>
Scopoderm; Transderm-Scop

> <SALTS>
Scopolamine Hydrobromide

$$$$


name: 748
definition_checksum: 265d007261fa1deaac181d6b7f0622bb
format: sdf
definition:
748
  Mrv0541 02231214582D          

 20 21  0  0  1  0            999 V2000
    3.7935   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    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
    3.7935   -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
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0938    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   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    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
    5.9370    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00748

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3

> <INCHI_KEY>
InChIKey=OJFSXZCBGQGRNV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.699436427863958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
290.118590947

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19ClN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.2719406193333334

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
290.788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867034608008378

> <JCHEM_POLAR_SURFACE_AREA>
25.36

> <JCHEM_REFRACTIVITY>
82.12780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-carbinoxamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00748

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carbinoxamine

> <SYNONYMS>
Carbinoxamin; Carbinoxamina; Carbinoxamine; Carbinoxaminum

> <BRANDS>
Allergefon; Arbinoxa; Clistin; Histin; Karbinal; Palgic; Rotoxamine; Satinmin

> <SALTS>
Carbinoxamine Maleate

$$$$


name: 749
definition_checksum: e04d5fdea2031c60d4a46272ca2522b4
format: sdf
definition:
749
  Mrv0541 02231214582D          

 21 23  0  0  1  0            999 V2000
    6.2901   -0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7108    1.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -0.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    0.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1043    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00749

> <SMILES>
CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)

> <INCHI_KEY>
InChIKey=NNYBQONXHNTVIJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.936180104020536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
287.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1,8-diethyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.4435264076666674

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
287.3535

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.178245118005723

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.726933177298843

> <JCHEM_PKA_STRONGEST_BASIC>
-4.212879001088114

> <JCHEM_POLAR_SURFACE_AREA>
62.32

> <JCHEM_REFRACTIVITY>
81.15730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etodolac

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00749

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Etodolac

> <SYNONYMS>
Étodolac; Etodolac; Etodolaco; Etodolacum; Etodolic acid; Etodolsäure

> <BRANDS>
Bodopine; Dolarit; Dolchis; Doloc; Dualgan; Eccoxolac; Edolar Fort; Edopain; Edopain ER; Elac; Elderin; Eric; Esodax; ETL; Etodin; Etodin Fort; Etodol; Etodon; Etoflam; Etol Fort; Etolac; Etomax; Etomax-ER; Etonox; Etopan; Etopin; Lodine; Lodine XL

$$$$


name: 750
definition_checksum: 735ed2c30fe0e01c0e6b4ee92e68c91a
format: sdf
definition:
750
  Mrv0541 02231214582D          

 16 16  0  0  1  0            999 V2000
    4.5080   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 N   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
    5.2224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    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
    2.3645   -1.8563    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   -1.8563    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
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00750

> <SMILES>
CCCNC(C)C(=O)NC1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)

> <INCHI_KEY>
InChIKey=MVFGUOIZUNYYSO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.976297247961284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
220.157563272

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H20N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-methylphenyl)-2-(propylamino)propanamide

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.6809227156666666

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
220.3107

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.509081505542508

> <JCHEM_PKA_STRONGEST_BASIC>
8.815906516402368

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
67.86300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prilocaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00750

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Prilocaine

> <SYNONYMS>
Prilocain; Prilocaina; Prilocaïne; Prilocainum; Propitocaine

> <BRANDS>
Citanest; Prilotekal; Takipril

> <SALTS>
Prilocaine Hydrochloride

$$$$


name: 751
definition_checksum: bf1f8ea2ac025da9b51478963f8bd6e4
format: sdf
definition:
751
  Mrv0541 02231214582D          

 19 22  0  0  1  0            999 V2000
    3.5990   -0.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -1.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -1.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  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 17  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00751

> <SMILES>
NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)

> <INCHI_KEY>
InChIKey=WHWZLSFABNNENI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.328637193543518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
249.126597495

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-diazatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(14),3,7(12),8,10,15,17-heptaen-3-amine

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.073111085666667

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
249.3104

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.76653250172947

> <JCHEM_POLAR_SURFACE_AREA>
41.62

> <JCHEM_REFRACTIVITY>
76.90140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epinastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00751

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Epinastine

> <SYNONYMS>
Epinastin; Epinastina; Epinastine; Epinastinum

> <BRANDS>
Alegain; Alenapion; Alesion; Alesiotec; Alket; Allernothin; Allerstin; Alpeed; Aplatin; Aresten; Asmot; Atergit; Azusaleon; Elestat; Elpinan; Epinastine; Epinazion; Epioftal; Flurinol; Helvottz; Kai lai Zhi; Pinasion; Purivist; Relenastine; Relestat; Talerc; Timkent; Yupitel

> <SALTS>
Epinastine Hydrochloride

$$$$


name: 752
definition_checksum: e65e9935cc0d6fb5c30eab48c13c750d
format: sdf
definition:
752
  Mrv0541 02231214582D          

 10 11  0  0  1  0            999 V2000
    3.4916    1.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  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  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00752

> <SMILES>
N[C@@H]1CC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8?,9-/m1/s1

> <INCHI_KEY>
InChIKey=AELCINSCMGFISI-YGPZHTELSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.334201185763868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
133.089149357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-2-phenylcyclopropan-1-amine

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.338882470333333

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
133.1903

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.622454981560159

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
41.696600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-2-phenylcyclopropan-1-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00752

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tranylcypromine

> <SYNONYMS>
Tranilcipromina; Transamine; Tranylcypromin; Tranylcypromine; Tranylcyprominum

> <BRANDS>
Jatrosom; Parnate

> <SALTS>
Tranylcypromine Sulfate

$$$$


name: 753
definition_checksum: a74d4abcb1d425d2d708e203b0a6f430
format: sdf
definition:
753
  Mrv0541 02231214582D          

 10  9  0  0  1  0            999 V2000
    3.0791    0.9760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.4529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00753

> <SMILES>
FC(F)OC(Cl)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H

> <INCHI_KEY>
InChIKey=PIWKPBJCKXDKJR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.729701728222967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
183.971433418

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2ClF5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.8359380043333333

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
184.492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.715466341834886

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
23.038999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00753

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isoflurane

> <SYNONYMS>
Isoflurane; Isofluranum

> <BRANDS>
Aerrane; Forane; Forene; Isocane; Isoflurane; Isorane; Terrell

$$$$


name: 754
definition_checksum: 734eb31e82b879c70470185eab33d8b8
format: sdf
definition:
754
  Mrv0541 02231214582D          

 15 16  0  0  1  0            999 V2000
    4.2559    0.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    1.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    1.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    0.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00754

> <SMILES>
CCN1C(=O)NC(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)

> <INCHI_KEY>
InChIKey=SZQIFWWUIBRPBZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.68269261748099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
204.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-5-phenylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.0666929576666668

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
204.2252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.22901817510841

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.288525520110513

> <JCHEM_PKA_STRONGEST_BASIC>
-8.373058584171257

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
55.0493

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethotoin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00754

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethotoin

> <SYNONYMS>
Ethotoin; Ethotoïne; Ethotoinum; Etotoina

> <BRANDS>
Accenon; Peganone; Pegoanone

$$$$


name: 755
definition_checksum: af8b591d8f5071524b34f3d50538fa2d
format: sdf
definition:
755
  Mrv0541 02231214592D          

 22 22  0  0  0  0            999 V2000
    2.0930    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3649    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5398    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    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  3  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  3  0  0  0
 16 17  1  0  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  3  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00755

> <SMILES>
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(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-YCNIQYBTSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.619394343871086

> <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>
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>
retinoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00755

> <DRUG_GROUPS>
approved; investigational; nutraceutical

> <GENERIC_NAME>
Tretinoin

> <SYNONYMS>
All Trans Retinoic Acid; All Trans-Retinoic Acid; ATRA; Retionic Acid; Tretinoin; Tretinoina; Trétinoïne; Tretinoinum; Vitamin A acid

> <BRANDS>
Aberel; Aberela; Airol; Amnesteem; Atralin; Avita; Claravis; Dermairol; Eudyna; Kétrel; Refissa; Retin-A; Retisol-A; Sotret; Stieva-A; Tretin-X; TRETIN.X; Vesanoid; Vitinoin

$$$$


name: 756
definition_checksum: e08d752c7f0dff11c480056f5563544a
format: sdf
definition:
756
  Mrv0541 02231214592D          

 21 22  0  0  0  0            999 V2000
    5.1469    0.1168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9947    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    2.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    1.6673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988    1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  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 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00756

> <SMILES>
OC1=C(CC2=C(O)C(Cl)=CC(Cl)=C2Cl)C(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2

> <INCHI_KEY>
InChIKey=ACGUYXCXAPNIKK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.071855286150594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
403.849895678

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H6Cl6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
7.082177257666666

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MASS>
406.904

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.794720213161474

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.153372662291707

> <JCHEM_PKA_STRONGEST_BASIC>
-7.377815156118747

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
88.58579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexachlorophene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00756

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Hexachlorophene

> <BRANDS>
Aknefug; Dermisan; pHisoHex; Pre-Op

$$$$


name: 757
definition_checksum: 7a718f977c73a9097b49a967ec510408
format: sdf
definition:
757
  Mrv0541 02231214592D          

 25 29  0  0  1  0            999 V2000
    5.4924    0.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5181   -0.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    2.2019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3786    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924   -0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9644   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1086   -1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664   -2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001   -2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   -2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    2.5339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00757

> <SMILES>
[H][C@]12CC(CC3CC(C1)C(=O)CN23)OC(=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13?,14?/m1/s1

> <INCHI_KEY>
InChIKey=UKTAZPQNNNJVKR-DBBXXEFVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.68876326112222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
324.147392516

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-10-oxo-8-azatricyclo[5.3.1.0^{3,8}]undecan-5-yl 1H-indole-3-carboxylate

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.3258902303333335

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
324.3737

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.246578940288476

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.182265701749415

> <JCHEM_PKA_STRONGEST_BASIC>
6.8835551250295275

> <JCHEM_POLAR_SURFACE_AREA>
62.400000000000006

> <JCHEM_REFRACTIVITY>
89.33520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-10-oxo-8-azatricyclo[5.3.1.0^{3,8}]undecan-5-yl 1H-indole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00757

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dolasetron

> <SYNONYMS>
Dolasetron; Dolasétron; Dolasetron; Dolasetronum

> <BRANDS>
Anemet; Anzemet; Zamanon

> <SALTS>
Dolasetron Mesylate

$$$$


definition_checksum: 7df9b68c561023ddf16b2879d42b305a
format: sdf
definition:
  Mrv0541 05291309392D          

 22 24  0  0  1  0            999 V2000
    2.3645    0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -1.6952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 N   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   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6188    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
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -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
    3.7935    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -1.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 22  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00758

> <SMILES>
[H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1

> <INCHI_KEY>
InChIKey=GKTWGGQPFAXNFI-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.1860321714566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
321.059027158

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16ClNO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.031763907999999

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
321.822

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.137540159712261

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
84.92699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clopidogrel

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00758

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Clopidogrel

> <BRANDS>
Plavix

> <SALTS>
Clopidogrel Bisulfate 

$$$$


definition_checksum: d69cd367dd81675e3592866b02d3c740
format: sdf
definition:
  Mrv0541 02231214592D          

 34 37  0  0  1  0            999 V2000
   -1.4289   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.4853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.7522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.7522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.5772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  2  0  0  0  0
  1  2  1  0  0  0  0
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  3 11  1  0  0  0  0
  3 31  1  1  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  1  0  0  0
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  4  6  1  0  0  0  0
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  5  7  1  0  0  0  0
  7 32  1  1  0  0  0
  7  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 23  2  0  0  0  0
  7 10  1  0  0  0  0
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 10 34  1  1  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
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 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  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 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00759

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1

> <INCHI_KEY>
InChIKey=OFVLGDICTFRJMM-WESIUVDSSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
43.0269057235486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
444.153265754

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24N2O8

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-3.5476153931003833

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
444.4346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.670540135524194

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2437223466266376

> <JCHEM_PKA_STRONGEST_BASIC>
8.243558682468391

> <JCHEM_POLAR_SURFACE_AREA>
181.61999999999998

> <JCHEM_REFRACTIVITY>
114.1883

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00759

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tetracycline

> <SYNONYMS>
Anhydrotetracycline; Deschlorobiomycin

> <BRANDS>
Achromycin

> <SALTS>
Tetracycline hydrochloride

$$$$


definition_checksum: ffb2c3f7e00136e7dda1343ae041b728
format: sdf
definition:
  Mrv0541 02231214592D          

 28 30  0  0  1  0            999 V2000
    1.7733    0.2488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5579    0.5038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8129    1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -0.1637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    0.5508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1008    0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724    1.4440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    1.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9448    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391    3.1619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529    3.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928    2.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9483   -0.5762    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
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  2  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  1 27  1  6  0  0  0
 20 28  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00760

> <SMILES>
[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=DMJNNHOOLUXYBV-PQTSNVLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.28805653294991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
383.151491615

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25N3O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-4.353987286652533

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MASS>
383.463

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.999794011052362

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.470419337572864

> <JCHEM_PKA_STRONGEST_BASIC>
9.394083629246506

> <JCHEM_POLAR_SURFACE_AREA>
110.18

> <JCHEM_REFRACTIVITY>
97.8862

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meropenem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00760

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Meropenem

> <SYNONYMS>
Meropenem; Meropenem Hydrate; Meropenem trihydrate; Meropenemum; Meropenemum trihydricum

> <BRANDS>
Aronem; Aropen; Carbanem; Erope; Fulspec; I-penam; Merenz; Merofit; Meronem; Meronis; Meropen; Merotec; Merrem; Merrem I.V.; Monan; Ropenem; Zeropenem

$$$$


name: 762
definition_checksum: 5fc87675fc8f52f3e8f605a48ac54a06
format: sdf
definition:
762
  Mrv0541 02231214592D          

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 29 32  1  0  0  0  0
 29 37  1  0  0  0  0
 32 35  2  0  0  0  0
 32 39  1  0  0  0  0
 33 42  1  0  0  0  0
 35 40  1  0  0  0  0
 37 43  1  0  0  0  0
 38 39  2  0  0  0  0
 38 41  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00762

> <SMILES>
CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=C1C=C(OC(=O)N1CCC(CC1)N1CCCCC1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1

> <INCHI_KEY>
InChIKey=UWKQSNNFCGGAFS-XIFFEERXSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
65.26615881988518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
586.279134968

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H38N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl 4-(piperidin-1-yl)piperidine-1-carboxylate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
2.776473122999999

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
586.678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.713039193992351

> <JCHEM_PKA_STRONGEST_BASIC>
9.47030373930492

> <JCHEM_POLAR_SURFACE_AREA>
112.50999999999999

> <JCHEM_REFRACTIVITY>
161.33029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
irinotecan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00762

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Irinotecan

> <SYNONYMS>
Camptothecin-11

> <BRANDS>
Campto; Camptosar

> <SALTS>
Irinotecan Hydrochloride

$$$$


name: 763
definition_checksum: 4f25257b04d70bd7b78bc752dceb4460
format: sdf
definition:
763
  Mrv0541 02231214592D          

  7  7  0  0  0  0            999 V2000
    3.7697   -0.1992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00763

> <SMILES>
CN1C=CNC1=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)

> <INCHI_KEY>
InChIKey=PMRYVIKBURPHAH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.63833435680311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
114.025168892

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2,3-dihydro-1H-imidazole-2-thione

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.7456704696666666

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MASS>
114.169

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.411967101924702

> <JCHEM_PKA_STRONGEST_BASIC>
-3.000000002357205

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
33.2322

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methimazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00763

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methimazole

> <SYNONYMS>
Mercazolyl; Thiamazol; Thiamazole; Thiamazolum; Tiamazol

> <BRANDS>
Danantizol; Favistan; Metizol; Strumazol; Strumazole; Tapazole; Thacapzol; Thycapzol; Thyrozol; Tirozol

$$$$


definition_checksum: c642d3e1699e578707afe3759b2009d4
format: sdf
definition:
  Mrv0541 04191212142D          

 30 33  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  2  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  1  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
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2136    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2136    1.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    2.7299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 21  2  1  0  0  0  0
  2 18  1  1  0  0  0
  9  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  2  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  6  0  0  0
  6  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
 19 11  1  0  0  0  0
 11 12  1  0  0  0  0
 21 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 19 15  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 22  1  6  0  0  0
 12 24  1  1  0  0  0
 14 25  1  6  0  0  0
 15 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 15 30  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00764

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
InChIKey=QLIIKPVHVRXHRI-CXSFZGCWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.81865933952365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
426.136464798

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28Cl2O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.4996616176666673

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MASS>
427.361

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.847593604044008

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.480248238614035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2978835843925607

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
110.28699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mometasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00764

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mometasone

> <SYNONYMS>
Mometason; Mometason furoat-1-Wasser; Mometasona; Mométasone; Mométasone (furoate de); Mometasone Furoate; Mometasone Furoate Hydrate; Mometasonfuroat ; Mometasoni furoas ; Mometasonum

> <BRANDS>
Asmanex; Asmanex Twisthaler; Ecural; Elocom; Elocon; Elomet; Eziwin; mometAid; Nasonex; Novasone

$$$$


name: 765
definition_checksum: 8c655330d86daaff824b709f46a4b752
format: sdf
definition:
765
  Mrv0541 02231214592D          

 14 14  0  0  1  0            999 V2000
    3.7935    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2375    0.0000 C   0  0  2  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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -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
    3.0791   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    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 14  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00765

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=NHTGHBARYWONDQ-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.898168653060495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
195.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-1.0558642369962035

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MASS>
195.2151

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.29383753269354

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0631347229761277

> <JCHEM_PKA_STRONGEST_BASIC>
9.926935245424286

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
51.81050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metyrosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00765

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metyrosine

> <SYNONYMS>
Metirosin; Metirosina; Métirosine; Metirosine; Metirosinum

> <BRANDS>
Demser

$$$$


name: 766
definition_checksum: c9beca2da90ff01e82eb43d34ea1102e
format: sdf
definition:
766
  Mrv0541 02231214592D          

 15 16  0  0  1  0            999 V2000
    3.8486    1.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -1.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -1.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    0.0638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8486   -0.1912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2322    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    1.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00766

> <SMILES>
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1

> <INCHI_KEY>
InChIKey=HZZVJAQRINQKSD-PBFISZAISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.127806374561942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
199.048072403

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-1.521207563

> <ALOGPS_LOGS>
0.23

> <JCHEM_MASS>
199.1608

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.522017294386345

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.316908146355913

> <JCHEM_PKA_STRONGEST_BASIC>
-2.572438391835412

> <JCHEM_POLAR_SURFACE_AREA>
87.07

> <JCHEM_REFRACTIVITY>
44.252500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clavulanate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00766

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clavulanate

> <SYNONYMS>
Clavulanic Acid

$$$$


name: 768
definition_checksum: 55af310e52436b2e179630e8c591c25d
format: sdf
definition:
768
  Mrv0541 02231214592D          

 25 27  0  0  0  0            999 V2000
    5.9086    2.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -0.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922   -1.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2480    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5083    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  2  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00768

> <SMILES>
CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-

> <INCHI_KEY>
InChIKey=JBIMVDZLSHOPLA-LSCVHKIXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43942240395542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
337.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
0.7462555190677694

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
337.4122

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7840305278312574

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738756803887

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
109.55240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00768

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Olopatadine

> <SYNONYMS>
Olopatadin; Olopatadina; Olopatadine; Olopatadinum

> <BRANDS>
Alchek; Alerchek; Allelock; Opatanol; Pataday; Patanase; Patanol; Patanol S

> <SALTS>
Olopatadine Hydrochloride

$$$$


definition_checksum: 1c4d275e3a60c01af451f3cb072659bc
format: sdf
definition:
  Mrv0541 04191212142D          

 37 40  0  0  1  0            999 V2000
    9.5685  -11.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540  -12.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540  -13.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685  -13.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830  -13.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830  -12.4098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9974  -11.9973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9974  -13.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7119  -13.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7119  -12.4098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7119  -10.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974  -11.1723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4264  -11.9973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4264  -11.1723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2110  -10.9174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2110  -12.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6959  -11.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1396  -13.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830  -11.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264  -10.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830  -10.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7119  -11.5848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264  -12.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974  -12.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2110  -10.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4965   -9.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9254   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6399  -10.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3544   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3544   -8.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0689  -10.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7833   -9.6799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7833   -8.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4978   -8.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4978  -10.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2123   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9254  -10.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  2  0  0  0  0
  6 19  1  1  0  0  0
 14 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  1  0  0  0
 13 23  1  6  0  0  0
  7 24  1  6  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 37  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00769

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1

> <INCHI_KEY>
InChIKey=FWFVLWGEFDIZMJ-FOMYWIRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.29414558796018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
475.293388049

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H41NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethyl 2-(diethylamino)acetate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.321406242666667

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
475.6175

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.696479909055821

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.607479419290414

> <JCHEM_PKA_STRONGEST_BASIC>
6.433032674856971

> <JCHEM_POLAR_SURFACE_AREA>
104.13999999999999

> <JCHEM_REFRACTIVITY>
129.47769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrocortamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00769

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydrocortamate

> <BRANDS>
Etacort; Magnacort; Ulcort; Ulcort top

> <SALTS>
Hydrocortamate Hydrochloride

$$$$


name: 770
definition_checksum: 55d919d803fd11b5082318849134ecf2
format: sdf
definition:
770
  Mrv0541 02231214592D          

 25 25  0  0  1  0            999 V2000
    9.8471   -1.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975   -3.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -3.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -1.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275   -1.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3950   -1.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0624   -1.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8075   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9429   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298   -2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950   -0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1094   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1094    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8239    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8239    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5385    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5385    3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -2.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2529    3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 11  2  0  0  0  0
 17  3  1  1  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  1  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  3  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00770

> <SMILES>
CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1

> <INCHI_KEY>
InChIKey=GMVPRGQOIOIIMI-DWKJAMRDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.87817356198655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
354.240624198

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H34O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.5871917936666664

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
354.481

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.680474481265463

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.353232088584439

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263175145935014

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.31849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00770

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Alprostadil

> <SYNONYMS>
Alprostadil; Alprostadil; Alprostadil; Alprostadil Alfadex; Alprostadilum; PGE₁ ; PGE1 α-CD

> <BRANDS>
Alista; Alprostadil; Alprostan; Alprostapint; Alprostar; Alprostin; Alprox-TD; Altesil; Alyprost; Apistandin; Aplicav; Befar; Bolesi; Bondil; Cardiobron; Caverject; Caverject DC; Caverject Dual; Edex; Eglandin; Femprox; Kai Tong; Kaishi; Karon; Liple; Minprog; Muse; Palux; Pridax; Prink; Prolisina VR; Prostandin; Prostavasin; Prostin VR; Prostin VR Pediatric; Prostivas; Sugiran; Tandetron; Topiglan; Vasaprostan; Vasoprost; Vasostenoon; Viridal

$$$$


definition_checksum: cd58bf671078c7a9811006bd99e2a76a
format: sdf
definition:
  Mrv0541 04191212142D          

 26 29  0  0  1  0            999 V2000
    4.1207   -4.5812    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    4.8379   -3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -4.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -2.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4119   -4.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -3.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119   -3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -3.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -5.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   -2.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2668   -3.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9799   -2.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   -3.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997   -2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3602   -2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9436   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7300   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  4  1  0  0  0  0
  4  8  1  1  0  0  0
  9  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  1  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 18 17  1  0  0  0  0
 15 17  2  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 16 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 16  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00771

> <SMILES>
C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20?,23+

> <INCHI_KEY>
InChIKey=HOOSGZJRQIVJSZ-NNBUQUNQSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.76148239622168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
352.191268703

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C22H26NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1s,4s)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.0832464701384124

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MASS>
352.4467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.04750383885012

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527621820886957

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
112.13510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clidinium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00771

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clidinium

> <SYNONYMS>
Bromure de Clidinium; Bromuro de clidinio; Clidinii Bromidum; Clidinium bromid

> <BRANDS>
Dolibrax; Librax; Porsucon; Quarzan; Sedaspa

> <SALTS>
Clidinium Bromide

$$$$


name: 772
definition_checksum: 5d62e2dd4fe8964ecd1bf90be70d2fe0
format: sdf
definition:
772
  Mrv0541 02231214592D          

 19 18  0  0  1  0            999 V2000
    3.7935    1.3481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.2210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9356    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00772

> <SMILES>
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3

> <INCHI_KEY>
InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.656724863248858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
330.036066232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H19O6PS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-diethyl 2-{[dimethoxy(sulfanylidene)-$l^{5}-phosphanyl]sulfanyl}butanedioate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.8572832056666668

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
330.358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.821451036028483

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
78.1823

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malathion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00772

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Malathion

> <SYNONYMS>
Carbophos; Maldison; Mercaptothion

> <BRANDS>
Derbac-M; Noury; Ovide; Prioderm

$$$$


name: 773
definition_checksum: 4a509b6bf2794ca6a38159643fb0a60c
format: sdf
definition:
773
  Mrv0541 02231214592D          

 46 52  0  0  1  0            999 V2000
    3.5220   -0.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393    0.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    3.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -0.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938    3.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -3.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -4.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.6473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.6473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -1.4723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    2.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    1.8277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.8277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4857   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642   -2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    2.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234   -3.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    3.5349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    4.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    0.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687   -0.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    2.5658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
 22  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 35  1  0  0  0  0
  5 21  2  0  0  0  0
 24  6  1  6  0  0  0
  7 30  1  0  0  0  0
  7 35  1  0  0  0  0
 26  8  1  1  0  0  0
  9 31  1  0  0  0  0
  9 38  1  0  0  0  0
 10 32  1  0  0  0  0
 10 38  1  0  0  0  0
 11 36  1  0  0  0  0
 11 41  1  0  0  0  0
 12 37  1  0  0  0  0
 12 42  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  6  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 44  1  1  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  2  0  0  0  0
 22 24  1  0  0  0  0
 23 33  2  0  0  0  0
 23 34  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  1  0  0  0
 27 30  1  0  0  0  0
 27 46  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  2  0  0  0  0
 33 37  1  0  0  0  0
 34 36  2  0  0  0  0
 35 40  1  6  0  0  0
 36 39  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00773

> <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])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1

> <INCHI_KEY>
InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
58.76616192114864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
588.18429111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H32O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-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>
0.73

> <JCHEM_LOGP>
1.1604304576666673

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
588.5566

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.275621686392375

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.329948855010683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685409287664096

> <JCHEM_POLAR_SURFACE_AREA>
160.82999999999998

> <JCHEM_REFRACTIVITY>
139.0212

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-etoposide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00773

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Etoposide

> <SYNONYMS>
EPE; EPEG; Epipodophyllotoxin; Etoposid; Etoposide; Etoposido; Etoposidum; VP-16

> <BRANDS>
Eposin; Etopofos; Etopophos; Lastet; Nexvep; Toposar; Vepesid; Vepesid K; Vépéside

> <SALTS>
Etoposide Phosphate

$$$$


name: 774
definition_checksum: cdd51a3ebd46150681aed42a0b2950fa
format: sdf
definition:
774
  Mrv0541 02231214592D          

 20 21  0  0  0  0            999 V2000
    5.3809   -0.6133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -0.8041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.7546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    1.8151    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.9168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -1.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -0.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -1.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809    1.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -0.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -1.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841    1.2848    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 11  1  0  0  0  0
  1 13  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 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00774

> <SMILES>
NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)

> <INCHI_KEY>
InChIKey=DMDGGSIALPNSEE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.682968710783264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
330.990831754

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8F3N3O4S2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-0.30181397099999996

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MASS>
331.292

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.202550200977978

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.065968668241249

> <JCHEM_PKA_STRONGEST_BASIC>
-2.73831760768688

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
64.27850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroflumethiazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00774

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydroflumethiazide

> <SYNONYMS>
Dihydroflumethazide; Hidroflumetiazid; Hidroflumetiazida; Hydrofluméthiazide; Hydroflumethiazide; Hydroflumethiazidum; Idroflumetiazide; Metforylthiadiazin

> <BRANDS>
Leodrine; Saluron

$$$$


name: 775
definition_checksum: 327ffaa0633857dba7c3e56ad84ebe47
format: sdf
definition:
775
  Mrv0541 02231214592D          

 30 31  0  0  1  0            999 V2000
    7.0944    3.3001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069    2.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.3626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    4.9501    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
    4.9509   -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
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.7751    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  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 18  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00775

> <SMILES>
CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1

> <INCHI_KEY>
InChIKey=COKMIXFXJJXBQG-NRFANRHFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.27271964129321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
440.234492962

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H36N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(butane-1-sulfonamido)-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.5982969923702584

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MASS>
440.597

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.894182081926783

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1721346854705534

> <JCHEM_PKA_STRONGEST_BASIC>
10.207444726493483

> <JCHEM_POLAR_SURFACE_AREA>
104.73000000000002

> <JCHEM_REFRACTIVITY>
117.4761

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tirofiban

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00775

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tirofiban

> <SYNONYMS>
Tirofiban

> <BRANDS>
Aggrastat; Aggribloc; Agrastat

$$$$


name: 776
definition_checksum: 8dd3d63723a1833ff4a0ac8edf64a369
format: sdf
definition:
776
  Mrv0541 02231214592D          

 19 21  0  0  0  0            999 V2000
    3.1279    2.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -1.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -0.3848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535   -1.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510    0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00776

> <SMILES>
NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)

> <INCHI_KEY>
InChIKey=CTRLABGOLIVAIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.719636172454756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
252.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-oxo-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.8181766893333329

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
252.268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.964849395589898

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.921004832249956

> <JCHEM_PKA_STRONGEST_BASIC>
-4.297000314867087

> <JCHEM_POLAR_SURFACE_AREA>
63.400000000000006

> <JCHEM_REFRACTIVITY>
71.55790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-oxo-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00776

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxcarbazepine

> <SYNONYMS>
OCBZ; Oxcarbamazepine

> <BRANDS>
Actinium ; Barzepin; Carbox; Deprectal; Lonazet; Oxalepsy; Oxetol; Oxpin; Oxrate; Oxtellar XR ; Oxypine ; Pharozepine; Prolepsi; Timox ; Trexapin; Trileptal; Trileptin 

$$$$


name: 777
definition_checksum: d8ababb3623e4424e6073c2cbc0d66e2
format: sdf
definition:
777
  Mrv0541 02231215002D          

 24 26  0  0  1  0            999 V2000
    3.6957   -1.9664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    0.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0898   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00777

> <SMILES>
CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1

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

> <INCHI_KEY>
InChIKey=UVOIBTBFPOZKGP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.61994442818065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
340.16093409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24N2OS

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.545754217333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
340.482

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.642541283536723

> <JCHEM_PKA_STRONGEST_BASIC>
8.317651802144145

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
103.53460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propiomazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00777

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Propiomazine

> <SYNONYMS>
Propiomazin; Propiomazina; Propiomazine; Propiomazinum

> <BRANDS>
Dorevan; Dorevane; Indorm; Largon; Propavan; Serentin

$$$$


definition_checksum: faf7598ac7e1b1e3a27d81bed8728d4a
format: sdf
definition:
  Mrv0541 04191212142D          
 
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00778

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1

> <INCHI_KEY>
InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
91.84204207809985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
836.524569772

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C41H76N2O15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.9999792816666657

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
837.0465

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.92600080812036

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454023231880175

> <JCHEM_PKA_STRONGEST_BASIC>
9.07976724746385

> <JCHEM_POLAR_SURFACE_AREA>
216.88999999999993

> <JCHEM_REFRACTIVITY>
211.23760000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
roxithromycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00778

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Roxithromycin

> <SYNONYMS>
Roxithromycin; Roxithromycine; Roxithromycinum; Roxitromicina

> <BRANDS>
Acevor; Actirox; Ai Luo Xin; Allolide; Ammirox; Anti-Bio; Ao Ge Shen; Aparox; Arbid; Aroxe; Asmetic; Assoral; Aswad; Azuril; Bazuctril; BD-Rox; Bei Ke; Bei Sha; Bi Ai Di; Biaxsig; Bicofen; Biostatik; Claramid; Coroxin; Delitroxin; Delos; Dorolid; Elrox; Erybros; Eslid; Guamil; Heng Te; Hycin; I-Throcin; Infectoroxit; Inrox; Ixor; Klomicina; Ladlid; Lang Su; Le Er Tai; Le Xi Qing; Li Fu; Lizhuxing; Ludin; Luo Jun Qing; Luo Shi Li; Luo Si Mei; Luprex; Macrol; Macrolid; Marulide; Neo-Suxigal; Nirox; Odirox; Overal; Pedilid; Pedrox; Pinsheng; Plethirox; Poliroxin; Pu Hong; Pymeroxitil; Qi Wei; Ramivan; Redotrin; Remora; Ren Su; Renicin; Ridinfect; Ritosin; Rocin; Rokithrid; Roksimin; Rolexit; Rolicyn; Romac; Romicin; Romycin; Romyk; Ropit; Rossitrol; Rothricin; Rotram; Rovenal; Roxamed; Roxar; Roxcin; Roxemicin; Roxeptin; Roxetomin; Roxi; Roxi-Fatol; Roxi-Puren; Roxi-Q; Roxi-saar; Roxibest; Roxibeta; Roxibron; Roxicin; Roxicur; Roxicure; Roxid; Roxide; Roxidura; Roxigamma; Roxigrün; Roxihexal; Roxikid; Roxil; Roxilan; Roximac; Roximain; Roximax; Roximed; Roximerck; Roximic; Roximin; Roximisan; Roximol; Roximycin; Roxinga; Roxinox; Roxiratio; Roxirocin; Roxisara; Roxistad; Roxitas; Roxitazon; Roxithrin; Roxithro; Roxithrostad; Roxitil; Roxitin; Roxitis; Roxitop; Roxitran; Roxitrom; Roxitromycine; Roxitron; Roxivar; Roxivinol; Roxivista; Roxl-150; Roxo; Roxomycin; Roxy; Roxy-150; Rulid; Rulide; Rulide D; Surlid; Tirabicin; Xthrocin

$$$$


name: 779
definition_checksum: b5f070bad2e1138232510bac9163d52f
format: sdf
definition:
779
  Mrv0541 02231215002D          

 17 18  0  0  0  0            999 V2000
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    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6885   -0.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -0.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00779

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)

> <INCHI_KEY>
InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.649783745099587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
232.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.0082525712681194

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
232.2353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.950252968990619

> <JCHEM_PKA_STRONGEST_BASIC>
4.678220137258441

> <JCHEM_POLAR_SURFACE_AREA>
70.5

> <JCHEM_REFRACTIVITY>
62.8245

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nalidixic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00779

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nalidixic Acid

> <SYNONYMS>
Acide nalidixique; Acido nalidixico; Acidum Nalidixicum; Nalidixinsäure

> <BRANDS>
Adix; Curiemylon; Degram; Delugi; Dixicon; Glanega; Gramazine; Gramoneg; Huei Yi; Lisalenb; Litalon; Nadixin; Nadon; Nagomin; Nal-acid; Nalic; Nalicid; Nalid; Nalidin; Nalidix; Naligram; Nalitomylon; Nalix; Nalixid; Nalixin; Nebactil; Negachine; NegGram; Nevigramon; Unaserus; Wintomylon; Wintorin; Youdix; Zuno-Nathasid

$$$$


name: 780
definition_checksum: 41adf2d1be852c59342a0fc324ccaa4f
format: sdf
definition:
780
  Mrv0541 02231215002D          

 10 10  0  0  0  0            999 V2000
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    3.7934    1.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00780

> <SMILES>
NNCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2

> <INCHI_KEY>
InChIKey=RMUCZJUITONUFY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.80491818632689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
136.100048394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-phenylethyl)hydrazine

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.2030200426666668

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
136.1943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.552264894779207

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
54.263300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenelzine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00780

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenelzine

> <SYNONYMS>
Alazine; Fenelzina; Monofen; Phenelzin; Phénelzine; Phenelzinum; β-Phenylethylhydrazine

> <BRANDS>
Margyl; Nardelzine; Nardil; Phenelzine Sulfate

> <SALTS>
Phenelzine Sulfate; Phenelzine Sulphate

$$$$


definition_checksum: f8e1867c9752b55ba9801669cde1055a
format: sdf
definition:
  Mrv0541 02231215002D          

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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00781

> <SMILES>
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCN)NC1=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)

> <INCHI_KEY>
InChIKey=WQVJHHACXVLGBL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
129.7126527307148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_EXACT_MASS>
1202.749927302

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C56H98N16O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl)carbamoyl]-2-hydroxypropyl}carbamoyl)propyl]-6-methyloctanamide

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-7.2491706079999965

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
1203.4767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
12.036667759940395

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.57313014624903

> <JCHEM_PKA_STRONGEST_BASIC>
10.230227871316954

> <JCHEM_POLAR_SURFACE_AREA>
490.6599999999998

> <JCHEM_REFRACTIVITY>
313.2155000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl)carbamoyl]-2-hydroxypropyl}carbamoyl)propyl]-6-methyloctanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00781

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Polymyxin B Sulfate

> <SYNONYMS>
Polimixina B; Polymyxin B ; Polymyxin-B-Sulfat; Polymyxine B ; Polymyxine B (sulfate de); Polymyxini B sulfas; Polymyxinum B

> <BRANDS>
Aerosporin; Metamyxin; Polomyxin B; Poly-Rx; Polyfax; Polyxx

> <SALTS>
Polymyxin B sulfate; Polymyxin B Sulphate

$$$$


name: 782
definition_checksum: 2ee6ab484b47336ab0cfb1d9b7a51ac7
format: sdf
definition:
782
  Mrv0541 02231215002D          

 27 29  0  0  0  0            999 V2000
    4.5640   -0.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -3.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -0.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.8705    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1034    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6841    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 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00782

> <SMILES>
CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1

> <INCHI_KEY>
InChIKey=VVWYOYDLCMFIEM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.86703349207315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
368.222568831

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C23H30NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methylbis(propan-2-yl){2-[(9H-xanthen-9-yl)carbonyloxy]ethyl}azanium

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
0.3637936438615875

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MASS>
368.4892

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.098024207383688

> <JCHEM_PKA_STRONGEST_BASIC>
-7.185977917412988

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
119.25450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propantheline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00782

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Propantheline

> <SYNONYMS>
Propantelina bromuro; Propantelina, bromuro de; Propanthelin bromid; Propanthéline, bromure de; Propanthelini Bromidum

> <BRANDS>
Ercoril; Methaphyllin; Pro Banthine; Prokind; Propanline; Propantheline; Spastheline

> <SALTS>
Propantheline Bromide

$$$$


name: 783
definition_checksum: a5854b7f0367f2b63deb6b60f235b3e2
format: sdf
definition:
783
  Mrv0541 02231215002D          

 23 26  0  0  1  0            999 V2000
    7.5775    1.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    0.7074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5406   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8262   -0.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1119   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3211    0.9588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8262    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003   -0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833    0.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  6  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00783

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

> <INCHI_KEY>
InChIKey=VOXZDWNPVJITMN-ZBRFXRBCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.13020970384841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
272.177630012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.745501328333334

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
272.382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37769223665565

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327060716263132

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839974156894889

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.9047

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estradiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00783

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Estradiol

> <SYNONYMS>
Benzhormovarine; Dihydrofollicular hormone; Dihydrofolliculin; Dihydrotheelin; Dihydroxyestrin; Estradiol; Estradiol; Estradiol; Estradiolum; Femestral; Lio-Oid

> <BRANDS>
Alora; Climara; Depo-Estradiol; Divigel; Elestrin; Estrace; Estraderm MX; Estraderm TTS; Estrasorb; Estring; Estrofem; Estrogel; EvaMist; Femring; Femtrace; Innofem; Menostar; Minivelle; Vagifem; Vivelle; Vivelle-Dot

> <SALTS>
Estradiol acetate; Estradiol benzoate; Estradiol cypionate; Estradiol valerate

$$$$


name: 784
definition_checksum: a00bd5b50d9842c256b156f47758052d
format: sdf
definition:
784
  Mrv0541 02231215002D          

 18 19  0  0  0  0            999 V2000
    3.0791    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00784

> <SMILES>
CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)

> <INCHI_KEY>
InChIKey=HYYBABOKPJLUIN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.22289220936711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
241.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2,3-dimethylphenyl)amino]benzoic acid

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
5.397597278000001

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
241.2851

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.769903367226913

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.885850840462833

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5789079095168428

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
71.8828

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mefenamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00784

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mefenamic acid

> <SYNONYMS>
Acide méfénamique; Acido mefenamico; Acidum mefenamicum; Mefenaminsäure

> <BRANDS>
Coslan; Lysalgo; Mefacit; Parkemed; Ponalar; Ponstan; Ponstan Forte; Ponstel; Ponstyl; Ponstyl Fort; Pontal; Tanston

$$$$


name: 786
definition_checksum: c2f1866b3c11a06c201d6be0458cbcca
format: sdf
definition:
786
  Mrv0541 02231215002D          

 23 22  0  0  1  0            999 V2000
    6.6515    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0784    0.0000 C   0  0  1  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
    5.9370    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  2 14  2  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
 10  6  1  6  0  0  0
  6 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  6  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00786

> <SMILES>
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1

> <INCHI_KEY>
InChIKey=OCSMOTCMPXTDND-OUAUKWLOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99446263310308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
331.210721053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H29N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N',2-dihydroxy-3-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.05891253833333343

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
331.4079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.671957963697658

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.611081960444062

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0115699280387735

> <JCHEM_POLAR_SURFACE_AREA>
127.76

> <JCHEM_REFRACTIVITY>
84.1971

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
marimastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00786

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Marimastat

> <SYNONYMS>
Marimastat

$$$$


name: 787
definition_checksum: ad370aea6a62bf8e324ce86e10155a03
format: sdf
definition:
787
  Mrv0541 02231215002D          

 16 17  0  0  0  0            999 V2000
    6.0807    0.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006    2.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.2422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00787

> <SMILES>
NC1=NC(=O)C2=C(N1)N(COCCO)C=N2

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)

> <INCHI_KEY>
InChIKey=MKUXAQIIEYXACX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.50793372513306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
225.086189243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2-hydroxyethoxy)methyl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.0319567660000002

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MASS>
225.2046

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.11725876431052

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.986608032207476

> <JCHEM_PKA_STRONGEST_BASIC>
2.6261777857739976

> <JCHEM_POLAR_SURFACE_AREA>
114.75999999999999

> <JCHEM_REFRACTIVITY>
54.6334

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aciclovir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00787

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aciclovir

> <SYNONYMS>
Acycloguanosine; Acyclovir

> <BRANDS>
Sitavig; Zovir; Zovirax

> <SALTS>
Aciclovir Sodium 

$$$$


definition_checksum: dc5710c2675ee7ff4fff27b403368588
format: sdf
definition:
  Mrv0541 04191212142D          

 17 18  0  0  0  0            999 V2000
   -1.6795    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8929    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  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 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00788

> <SMILES>
COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.811789677981285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
230.094294314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.985785874666666

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
230.2592

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.190353313973414

> <JCHEM_PKA_STRONGEST_BASIC>
-4.828411505428834

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
64.85350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naproxen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00788

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Naproxen

> <SYNONYMS>
Naprolag; Naproxen; Naproxène; Naproxeno; Naproxenum

> <BRANDS>
Aleve; Alidase; Alpoxen; Alpron; Anaprox; Apain; Apranax; Apronax; Bonyl; Bruproxen; Bumaflex N; Congex; Debril; Deproxen; Dysmenalgit; Ec-naprosyn; Emox; Emoxen; Eurogesic; Fabralgina; Feminax Ultra; Flogotone; Gerinap; Honlow; Improstan; Inflamax; Inza; Iraxen; Jinkangpuli; Lexinax; Melgar; Messelxen; Mobilat; NAPRELAN; Naprometin; Naprosyn; Naprosyn CR; Naprosyn EC; Naprosyn Entero; Naprosyn SR; Naprosyne; Naproval; Naproxen; Naprux; Neuralprona; Noflam; Nopain; Prexan; Priaxen; Princeps; Pronaxen; Proxen; Proxen S; Proxen SR; Releve; Repro; Reuxen; Riproxen; Sanaprox; Seladin; Servinaprox; Tarproxen; Ticoflex; Tundra; Xenar; Xenar-CR

> <SALTS>
Naproxen sodium

$$$$


name: 789
definition_checksum: 39ce2e53ac4b145134fd28f10bb82ccf
format: sdf
definition:
789
  Mrv0541 02231215002D          

 54 50  0  0  1  0            999 V2000
    9.6808    6.0309    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    3.3009    5.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6886    8.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    7.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4031   10.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    7.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9741   10.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    5.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1175    8.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    6.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5466    9.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2533    2.3183    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.8243    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6823    6.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9678    5.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8243    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    6.4434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2519    2.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1099    5.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9664    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8243    3.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5388    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    2.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    6.7672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5451    9.9785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    6.3547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6886    9.5660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0154    6.7672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4031    9.9785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5864    6.7672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9741    9.9785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7299    6.3547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1175    9.5660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8243    4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2596    9.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5388    5.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    6.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8320    9.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5388    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2533    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8243    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5388    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8307    9.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9678    6.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    6.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9664    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27  2  1  6  0  0  0
 28  3  1  6  0  0  0
 29  4  1  6  0  0  0
 30  5  1  6  0  0  0
 31  6  1  6  0  0  0
 32  7  1  6  0  0  0
 33  8  1  1  0  0  0
 34  9  1  1  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 48  1  0  0  0  0
 13 48  2  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 51  2  0  0  0  0
 17 52  2  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 53  2  0  0  0  0
 21 54  2  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 43  1  0  0  0  0
 23 39  1  0  0  0  0
 23 44  1  0  0  0  0
 23 46  1  0  0  0  0
 24 40  1  0  0  0  0
 24 45  1  0  0  0  0
 24 47  1  0  0  0  0
 25 37  1  0  0  0  0
 25 49  1  0  0  0  0
 26 38  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 41  1  0  0  0  0
 34 42  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 43 48  1  0  0  0  0
 44 51  1  0  0  0  0
 45 52  1  0  0  0  0
 46 53  1  0  0  0  0
 47 54  1  0  0  0  0
M  CHG  4   1   3  12  -1  18  -1  19  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00789

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1

> <INCHI_KEY>
InChIKey=LGMLJQFQKXPRGA-VPVMAENOSA-K

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16569751406804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
938.260314726

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H54GdN5O20

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) ion bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) 2-[bis({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl})amino]acetate

> <JCHEM_LOGP>
-6.370276478884105

> <JCHEM_MASS>
938

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.3933884905345035

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.09370801622671898

> <JCHEM_PKA_STRONGEST_BASIC>
9.587805862947135

> <JCHEM_POLAR_SURFACE_AREA>
204.71

> <JCHEM_REFRACTIVITY>
118.96059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium(3+) H2dtpa bis(meglumine)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00789

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gadopentetate dimeglumine

> <SYNONYMS>
Gd-DTPA

> <BRANDS>
Magnevist

$$$$


name: 790
definition_checksum: 19fbab351d9debcddef4c8fcd2385f38
format: sdf
definition:
790
  Mrv0541 02231215002D          

 28 29  0  0  1  0            999 V2000
    5.4686   -1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240   -3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240   -2.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    2.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050   -2.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    0.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243   -3.1285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6243   -2.3035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4050   -3.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -2.7160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9099   -3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099   -1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103   -0.6538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3030   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157    0.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0083    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -3.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.6472    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 27  1  1  0  0  0
  9 13  1  0  0  0  0
  9 28  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
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00790

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1

> <INCHI_KEY>
InChIKey=IPVQLZZIHOAWMC-QXKUPLGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.9984417915483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
368.231122144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H32N2O5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.6307438391420584

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MASS>
368.4678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7860549560034094

> <JCHEM_PKA_STRONGEST_BASIC>
5.480288012911529

> <JCHEM_POLAR_SURFACE_AREA>
95.93999999999998

> <JCHEM_REFRACTIVITY>
95.69279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perindopril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00790

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Perindopril

> <BRANDS>
Aceon; Coversyl

$$$$


name: 791
definition_checksum: 73eabb79868aef26c7b752d47cbab006
format: sdf
definition:
791
  Mrv0541 02231215002D          

 15 15  0  0  0  0            999 V2000
    1.6500   -0.3630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.1120    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00791

> <SMILES>
ClCCN(CCCl)C1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)

> <INCHI_KEY>
InChIKey=IDPUKCWIGUEADI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.91267136191089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
251.022832025

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11Cl2N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[bis(2-chloroethyl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.40531176

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
252.098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.446032947684088

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.048360675058582

> <JCHEM_PKA_STRONGEST_BASIC>
1.6091536587486126

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
58.350100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uracil mustard

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00791

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Uracil mustard

> <BRANDS>
Uracil Mustard 

$$$$


name: 792
definition_checksum: 851c31c16bb6c50ff2633b401312fe73
format: sdf
definition:
792
  Mrv0541 02231215002D          

 19 20  0  0  1  0            999 V2000
    4.5080    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    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
    5.9370   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    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
    5.2224    1.6500    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
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0625    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
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00792

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

> <INCHI_KEY>
InChIKey=UFLGIAIHIAPJJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.85502962519343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.173547687

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-N-[2-(dimethylamino)ethyl]pyridin-2-amine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.2011924173333335

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
255.358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763974495872407

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
81.27490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tripelennamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00792

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tripelennamine

> <SYNONYMS>
Tripelennamin; Tripelennamina; Tripélennamine ; Tripelennaminum

> <BRANDS>
Azaron; Pyribenzamine; Tripel

> <SALTS>
Tripelennamine Hydrochloride

$$$$


name: 793
definition_checksum: b6ec7f1b0b0bbf53f9b1100f5c5f5f78
format: sdf
definition:
793
  Mrv0541 02231215002D          

 14 14  0  0  0  0            999 V2000
    3.7934    3.0938    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 O   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
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.8563    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
    3.0790   -2.2688    0.0000 C   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
    3.7934    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00793

> <SMILES>
ClC1=CC(Cl)=C(Cl)C=C1OCC#CI

> <INCHI_IDENTIFIER>
InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2

> <INCHI_KEY>
InChIKey=CTETYYAZBPJBHE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.81779081943042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
359.837241291

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H4Cl3IO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-[(3-iodoprop-2-yn-1-yl)oxy]benzene

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.8453

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
361.391

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.962264068206132

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
66.87900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
haloprogin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00793

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Haloprogin

> <SYNONYMS>
Haloprogin; Haloprogina; Haloprogine; Haloproginum

> <BRANDS>
Aloprogen; Halotex; Mycanden; Mycilan; Polik

$$$$


name: 794
definition_checksum: 9b7078661778197b813a9ab5edb25a7d
format: sdf
definition:
794
  Mrv0541 02231215002D          

 16 17  0  0  0  0            999 V2000
    1.6500   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 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>
DB00794

> <SMILES>
CCC1(C(=O)NCNC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)

> <INCHI_KEY>
InChIKey=DQMZLTXERSFNPB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.443778126060693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
218.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-phenyl-1,3-diazinane-4,6-dione

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
1.1182988526666666

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
218.2518

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.620389416238778

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.497225813561856

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1729072262349876

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
59.03760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
primidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00794

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Primidone

> <SYNONYMS>
Desoxyphenobarbital; Primaclone; Primidon; Primidona; Primidone; Primidonum

> <BRANDS>
Liskantin; Mizodin; Mylepsinum; Mysoline; Pridona; Primid; Prysoline; Sertan

$$$$


definition_checksum: 58f315b9bcf65f25f25ceca078acda8f
format: sdf
definition:
 
  Mrv0541 02231215002D          
 
 28 30  0  0  0  0            999 V2000
   17.7326   -9.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4412   -8.8604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7326  -10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0204   -8.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1571   -9.2768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7290   -8.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1790   -8.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0204  -10.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118   -9.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8693   -8.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118  -10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8620   -8.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5815   -9.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5959  -10.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5742   -7.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2937   -8.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7705  -10.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2901   -8.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9633  -10.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9633  -11.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1562  -10.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1562  -11.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3452  -10.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490  -11.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1562  -12.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5381  -11.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9670  -13.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490  -13.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
  9 11  2  0  0  0  0
 16 18  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00795

> <SMILES>
OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+

> <INCHI_KEY>
InChIKey=NCEXYHBECQHGNR-QZQOTICOSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.685937133860094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
398.068490268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14N4O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.937434786830155

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
398.393

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.746071734284534

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.297738885179465

> <JCHEM_PKA_STRONGEST_BASIC>
2.4018806904923524

> <JCHEM_POLAR_SURFACE_AREA>
141.31

> <JCHEM_REFRACTIVITY>
104.60289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfasalazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00795

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfasalazine

> <SYNONYMS>
Azopyrin; Salazosulfapyridine; Sulfasalazin; Sulfasalazina ; Sulfasalazine; Sulfasalazinum

> <BRANDS>
Asasurfan; Azulfdidina; Azulfidine; Azulfin; Bomecon; Colo-Pleon; Disalazin; Eminapyrin; Flogostop; Iwata; Lanofen; Lazafin; Pleon; Pyralin EN; Reumazin; Saaz; Saaz-DS; Salasopyrine; Salazar; Salazidin; Salazine; Salazopirina; Salazoprin; Salazopyrin; Salazopyrin EN; Salazopyrin EN-Tabs; Sulcolon; Sulfacol; Weiliufen; Zopyrin

$$$$


name: 796
definition_checksum: 591ee9be6c07ca11a6f7a10a373ce164
format: sdf
definition:
796
  Mrv0541 02231215002D          

 33 37  0  0  0  0            999 V2000
    5.1661   -1.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297    1.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233    2.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954    2.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095    2.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6013    0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7033   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9596    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 31  2  0  0  0  0
  7  9  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 31  1  0  0  0  0
 27 33  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00796

> <SMILES>
CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)

> <INCHI_KEY>
InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.351416378013994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
440.159688536

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H20N6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxy-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
5.046159158945272

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
440.454

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.399715734189445

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.972657834594081

> <JCHEM_PKA_STRONGEST_BASIC>
1.7056006937378279

> <JCHEM_POLAR_SURFACE_AREA>
118.80999999999999

> <JCHEM_REFRACTIVITY>
134.91750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
candesartan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00796

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Candesartan

> <BRANDS>
Amias; Atacand; Blopress

$$$$


name: 797
definition_checksum: 880eac58a4076e94ca3f19971f3d7f1b
format: sdf
definition:
797
  Mrv0541 02231215002D          

 12 13  0  0  0  0            999 V2000
    3.1651    1.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    0.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -2.0250    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
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00797

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)

> <INCHI_KEY>
InChIKey=JIVZKJJQOZQXQB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.938060793252507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
160.100048394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzyl-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.2036401929999996

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MASS>
160.2157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.2476773435235

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
49.06930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolazoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00797

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tolazoline

> <SYNONYMS>
Benzazolin; Tolazolin; Tolazolina; Tolazoline; Tolazolinum

> <BRANDS>
Divascol; Imidalin

> <SALTS>
Benzazoline hydrochloride; Tolazoline Hydrochloride

$$$$


name: 798
definition_checksum: e969075ff860b3800e93312bf9529752
format: sdf
definition:
798
  Mrv0541 02231215002D          

 33 35  0  0  1  0            999 V2000
    4.9509   -1.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    1.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -0.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9194   -0.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    1.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675    2.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0300    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    2.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    2.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8550    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675    1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0925    2.6282    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 22  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 24  1  0  0  0  0
 12 29  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00798

> <SMILES>
CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3

> <INCHI_KEY>
InChIKey=CEAZRRDELHUEMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
51.923795808054095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
477.316248755

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H43N5O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,6-diamino-3-({3-amino-6-[1-(methylamino)ethyl]oxan-2-yl}oxy)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-3.1371555293333344

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
477.5954

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.159419991605812

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.5491782180648

> <JCHEM_PKA_STRONGEST_BASIC>
10.183710185453362

> <JCHEM_POLAR_SURFACE_AREA>
199.73000000000002

> <JCHEM_REFRACTIVITY>
118.02069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,6-diamino-3-({3-amino-6-[1-(methylamino)ethyl]oxan-2-yl}oxy)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00798

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gentamicin

> <BRANDS>
Alcomicin; Bristagen; G-Mycin; Garamycin; Genoptic; Gentacidin; Gentafair; Gentak; Gentamar; Jenamicin; Ocu-Mycin; Spectro-Genta; U-gencin

> <SALTS>
Gentamicin Sulfate

$$$$


name: 799
definition_checksum: 6b10fdb3c3cfdf0ef3725a54538590cd
format: sdf
definition:
799
  Mrv0541 02231215012D          

 25 27  0  0  0  0            999 V2000
    2.3645    2.2713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574   -1.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381   -2.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995   -1.0541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    0.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1284   -1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124   -1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2702   -1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9863   -1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  2  0  0  0  0
  4 18  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00799

> <SMILES>
CCOC(=O)C1=CN=C(C=C1)C#CC1=CC2=C(SCCC2(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3

> <INCHI_KEY>
InChIKey=OGQICQVSFDPSEI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.31083826690598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
351.129299611

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 6-[2-(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethynyl]pyridine-3-carboxylate

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
5.218740551666667

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MASS>
351.462

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.2257417412293548

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
97.88199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tazarotene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00799

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tazarotene

> <SYNONYMS>
Tazarotene

> <BRANDS>
Fabior; Tazorac; Zorac

$$$$


name: 800
definition_checksum: 72ae0b25783a2a17ff3d4932694d62fb
format: sdf
definition:
800
  Mrv0541 02231215012D          

 21 23  0  0  1  0            999 V2000
    1.6500    0.3114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -2.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    1.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5283   -1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  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
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  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
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00800

> <SMILES>
OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2

> <INCHI_KEY>
InChIKey=TVURRHSHRRELCG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.705469205452648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
305.08187109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16ClNO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.920520197192234

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
305.756

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.706175529253164

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.117505370293962

> <JCHEM_PKA_STRONGEST_BASIC>
10.404716561658438

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
82.68470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenoldopam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00800

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fenoldopam

> <SYNONYMS>
Fenoldopam; Fénoldopam; Fenoldopam; Fenoldopamum

> <BRANDS>
Corlopam

> <SALTS>
Fenoldopam Mesilate; Fenoldopam Mesylate

$$$$


name: 801
definition_checksum: 390aab1018edfa751fbebda86c1a0008
format: sdf
definition:
801
  Mrv0541 02231215012D          

 24 26  0  0  0  0            999 V2000
    4.0267   -2.3989    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    2.2807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    1.0712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    2.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    0.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176    0.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682   -1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876   -1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470   -0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3920   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011   -1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691   -1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00801

> <SMILES>
FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2

> <INCHI_KEY>
InChIKey=WYCLKVQLVUQKNZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.824300722372104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
352.059025338

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12ClF3N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.0311828043333335

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MASS>
352.738

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.878327984730664

> <JCHEM_PKA_STRONGEST_BASIC>
2.3251494399058754

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
85.26200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halazepam

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00801

> <DRUG_GROUPS>
approved; illicit; withdrawn

> <GENERIC_NAME>
Halazepam

> <SYNONYMS>
Halazepam; Halazépam; Halazepam; Halazepamum

> <BRANDS>
Alapryl; Pacinone; Paxipam

$$$$


name: 802
definition_checksum: 9e081cd5d5db26bacadd425aaacae555
format: sdf
definition:
802
  Mrv0541 02231215012D          

 30 32  0  0  0  0            999 V2000
    2.5791    2.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.1227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    2.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -1.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -3.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -3.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291    3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -3.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  2  0  0  0  0
  3 27  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 28  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00802

> <SMILES>
CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3

> <INCHI_KEY>
InChIKey=IDBPHNDTYPBSNI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.56566625658037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
416.25358892

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H32N6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl}-N-phenylpropanamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.8073737583333327

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
416.5172

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.504330578677483

> <JCHEM_POLAR_SURFACE_AREA>
81.05000000000001

> <JCHEM_REFRACTIVITY>
118.59200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alfentanil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00802

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Alfentanil

> <SYNONYMS>
Alfentanilum; Alfentanyl

> <BRANDS>
Alfenta; Rapifen

$$$$


name: 803
definition_checksum: aa9a9baa16fea74b6cb82f3a5ef01bdf
format: sdf
definition:
803
  Mrv0541 02231215012D          

 82 82  0  0  1  0            999 V2000
   17.2982    3.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3945    1.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2270    3.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1307    1.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1849   -1.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8196   -1.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2994   -4.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8025   -3.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7926   -3.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7599   -3.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9876   -0.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695   -3.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -2.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6744    2.1892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3501    2.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7850    0.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2877    1.5862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9171    0.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9766   -2.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5486   -2.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735   -1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7626   -3.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -1.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -3.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9949    3.3382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8935   -0.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0188   -4.1402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0851    1.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350   -0.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1751    2.8404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2376    1.5862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2875    3.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9116    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6358    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8365    2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9695    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8508    2.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6172    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7287   -0.7772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5557    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7403    0.0460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8718    3.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482    4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5106    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0875    3.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7965   -0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5365   -0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9081    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3367   -2.7492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6338   -0.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4524   -1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0728   -1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -4.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9453   -3.0779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5155    2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4569   -0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -3.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7653   -3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901   -1.8392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2710    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0857   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5800   -3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7227   -3.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7836   -2.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1886   -2.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399   -3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3504   -1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2529   -2.5801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5707   -3.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5901   -3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4208   -1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067   -2.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4479    0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002   -3.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9234   -4.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0760   -2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977   -1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3073   -3.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  2  0  0  0  0
  2 38  2  0  0  0  0
  3 40  2  0  0  0  0
  4 49  2  0  0  0  0
  5 52  2  0  0  0  0
  6 58  2  0  0  0  0
 66  7  1  6  0  0  0
  8 64  2  0  0  0  0
 71  9  1  1  0  0  0
 10 68  2  0  0  0  0
 11 70  2  0  0  0  0
 12 75  2  0  0  0  0
 13 77  2  0  0  0  0
 14 31  1  0  0  0  0
 14 36  1  0  0  0  0
 15 30  1  0  0  0  0
 15 40  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 37  1  0  0  0  0
 17 49  1  0  0  0  0
 41 18  1  6  0  0  0
 18 58  1  0  0  0  0
 19 50  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 68  1  0  0  0  0
 51 21  1  1  0  0  0
 21 70  1  0  0  0  0
 22 56  1  0  0  0  0
 22 64  1  0  0  0  0
 61 23  1  6  0  0  0
 23 75  1  0  0  0  0
 67 24  1  1  0  0  0
 24 77  1  0  0  0  0
 25 57  1  0  0  0  0
 26 63  1  0  0  0  0
 27 73  1  0  0  0  0
 28 76  1  0  0  0  0
 29 81  1  0  0  0  0
 30 32  1  6  0  0  0
 30 36  1  0  0  0  0
 31 33  1  1  0  0  0
 31 38  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 35 45  1  0  0  0  0
 35 46  1  0  0  0  0
 37 40  1  0  0  0  0
 37 44  1  1  0  0  0
 39 48  1  1  0  0  0
 39 52  1  0  0  0  0
 41 47  1  0  0  0  0
 41 49  1  0  0  0  0
 44 57  1  0  0  0  0
 47 53  1  0  0  0  0
 48 63  1  0  0  0  0
 50 60  1  1  0  0  0
 50 64  1  0  0  0  0
 51 58  1  0  0  0  0
 51 62  1  0  0  0  0
 54 55  1  0  0  0  0
 54 65  1  0  0  0  0
 54 72  1  0  0  0  0
 55 59  1  0  0  0  0
 56 66  1  0  0  0  0
 56 68  1  0  0  0  0
 56 82  1  6  0  0  0
 59 69  1  0  0  0  0
 60 73  1  0  0  0  0
 61 70  1  0  0  0  0
 61 71  1  0  0  0  0
 62 76  1  0  0  0  0
 65 78  1  0  0  0  0
 66 79  1  0  0  0  0
 67 74  1  0  0  0  0
 67 75  1  0  0  0  0
 69 77  1  0  0  0  0
 71 80  1  0  0  0  0
 74 81  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00803

> <SMILES>
[H][C@]1(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC1=O)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCC(C)CC)[C@@H](C)O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t29?,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1

> <INCHI_KEY>
InChIKey=YKQOSKADJPQZHB-QNPLFGSASA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
125.92559989915664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_EXACT_MASS>
1154.749927302

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C52H98N16O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-5-methylheptanamide

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-8.09595548433333

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
1155.4339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
12.062277296142236

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.59561031432966

> <JCHEM_PKA_STRONGEST_BASIC>
10.230877316890583

> <JCHEM_POLAR_SURFACE_AREA>
490.6599999999996

> <JCHEM_REFRACTIVITY>
297.6691

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
colistin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00803

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Colistin

> <SYNONYMS>
Colistin; Colistina; Colistine; Colistinum; Polymyxin E

> <BRANDS>
Alfacolin; Alficetin; ColiFin; Colimicina; Colimycine; Coliracin; Colistate; Colistimethate; Colomycin; Coly-Mycin; Diarönt mono; Promixin; Tadim; Walamycin

> <SALTS>
Colistin Sodium Methansulfonate; Colistin sulfate

$$$$


name: 804
definition_checksum: 3f8b33d77d059be5414f9856250ba471
format: sdf
definition:
804
  Mrv0541 02231215012D          

 22 23  0  0  0  0            999 V2000
    4.5376   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144   -0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  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 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00804

> <SMILES>
CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3

> <INCHI_KEY>
InChIKey=CURUTKGFNZGFSE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.38527172658855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.266779369

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H35NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
4.925893146666668

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
309.4867

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962051964023164

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
91.78269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicyclomine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00804

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dicyclomine

> <SYNONYMS>
Dicicloverina; Dicycloverin; Dicycloverine; Dicycloverinum

> <BRANDS>
Bentyl; Bentylol; Byclomine; Di-Spaz; Dibent; Dilomine; Dyspas; Merbentyl

> <SALTS>
Dicyclomine Hydrochloride

$$$$


