Mrv1909 02042018402D          

 21 22  0  0  0  0            999 V2000
    1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 10 11  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  2  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
 10 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  1  6  1  0  0  0  0
  4 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00297

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)

> <INCHI_KEY>
LEBVLXFERQHONN-UHFFFAOYSA-N

> <FORMULA>
C18H28N2O

> <MOLECULAR_WEIGHT>
288.4277

> <EXACT_MASS>
288.220163528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9097361875100665

> <JCHEM_AVERAGE_POLARIZABILITY>
34.19720497494675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.515518884333334

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623539229353204

> <JCHEM_PKA_STRONGEST_BASIC>
8.003403055870814

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
90.19330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(piperazin-1-yl)-1,2-benzothiazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00297

> <SECONDARY_ACCESSION_NUMBERS>
APRD00247

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bupivacaine

> <SYNONYMS>
(±)-bupivacaine; (RS)-bupivacaine; 1-Butyl-2',6'-pipecoloxylidide; 1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide; Bupivacaina; Bupivacaine; Bupivacainum; dl-1-Butyl-2',6'-pipecoloxylidide; DL-Bupivacaine; Racemic bupivacaine

> <PRODUCTS>
0.25% BUPIVACAINE HCl; BUPIVACAINE HCl; BUPIVACAINE HYDROCHLORIDE injection, solution; Bl; Bt; Bupivacaine HCl; Bupivacaine HCl 0.5% and Epinephrine 1:200,000 Injection; Bupivacaine Hci; Bupivacaine Hci and Epinephrine; Bupivacaine Heavy Injection BP; Bupivacaine Hydrochloride; Bupivacaine Hydrochloride In Dextrose Injection USP; Bupivacaine Hydrochloride Injection USP; Bupivacaine Hydrochloride Injection USP .25%; Bupivacaine Hydrochloride Injection USP .50%; Bupivacaine Hydrochloride Injection USP .75%; Bupivacaine Hydrochloride Injection, USP; Bupivacaine Hydrochloride and Epinephrine; Bupivacaine Hydrochloride with Dextrose; Bupivacaine Hydrochloride with Epinephrine; Bupivacaine Injection BP; Bupivacaine Spinal; Bupivacaine hydrochloride; Bupivacine HCl; Bupivicaine Hydrochloride; Bupivilog Kit; Burapren 0.5%; Burapren 0.75%; Chi-Myst Resolve Topical; Chi-Myst Synergy Topical; Chi-Myst Topical; Cortaren Corticosteroid/Anti-Inflammatory System; Dexlido-M Kit; Disposable Convenience Kit (Single Shot Epidural); Duocaine; Durapren 0.5%; Durapren 0.75%; Dyural 40 Kit; Dyural 80 Kit; Dyural 80-LM; Dyural LM Kit; Exparel; Exparel Liposomal; Fentanyl Citrate, Bupivacaine HCl; Fossaoprin SPG2; Fossaoprin SPG4; Gapeam Budibac; H-Paxin; Jamp-bupivacaine; Ketorocaine LM Kit; Ludaxine; MLK F1 Kit; MLK F3 Kit; MLK F4 Kit; MLK Kit F2; Marbeta 25 Kit; Marbeta L Kit; Marcaine; Marcaine 0.25% Liq Prt 2.5mg/ml; Marcaine 0.5% and Epinephrine 1:200,000 Liq; Marcaine 0.50% Liq Bin 5mg/ml; Marcaine 0.75% Liq Prt 7.5mg/ml; Marcaine 0.75% Liq Spinal 7.5mg/ml; Marcaine E; Marcaine E 0.25% Liq Prt; Marcaine E Liq Prt 0.50%; Marcaine Spinal; Marcaine With Epinephrine; Marcaine with Epinephrine; Mardex 25 Kit; Marlido 25 Kit; Marlido Kit; Marvona SUIK; Mld; Mlp A-1; Mlp A-2; Neuromaquel Neuroma/Anti-Inflammatory System; P-Care 100MX; P-Care D40MX; P-Care D80MX; P-Care K40MX; P-Care K80MX; P-Care M; P-Care MG; Physicians EZ Use M-pred; Point Of Care LM 2.2; Point Of Care LM 2.5; Posimir; Pro-C-Dure 1 Kit; Pro-C-Dure 2 Kit; Pro-C-Dure 3 Kit; Pro-C-Dure 4 Kit; ReadySharp Anesthetics plus Betamethasone; ReadySharp Anesthetics plus Dexamethasone; ReadySharp Anesthetics plus Ketorolac; ReadySharp Anesthetics plus MethylPrednisolone 80; ReadySharp Bupivacaine; ReadySharp-A; ReadySharp-K; ReadySharp-P40; ReadySharp-P80; SENSORCAINE MPF with Epinephrine; Sensorcaine; Sensorcaine Forte; Sensorcaine MPF; Sensorcaine Mpf; Sensorcaine With Epinephrine; Sensorcaine(r) (bupivacaine Hci and Epinephrine); Vivacaine; Xaracoll; Zynrelef

> <INTERNATIONAL_BRANDS>
Bupivan; Carbostesin; Marcain; Marcaina; Posimir; Sensorcaine-MPF; Xaracoll

> <SALTS>
Bupivacaine hydrochloride; Bupivacaine hydrochloride anhydrous

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