Marvin  12131012512D          

 22 21  0  0  1  0            999 V2000
   18.6107  -13.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9077  -12.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3321  -12.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0350  -13.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0350  -13.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3136  -14.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6107  -13.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3321  -11.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2047  -13.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2047  -13.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9077  -14.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5018  -12.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7804  -13.0675    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.0775  -12.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0775  -11.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7804  -11.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5018  -11.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7804  -13.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4833  -14.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4833  -15.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7770  -13.6026    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   14.8944  -14.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
 11  7  1  0  0  0  0
 10  9  2  0  0  0  0
 12  9  1  1  0  0  0
 13 12  1  0  0  0  0
 17 12  1  0  0  0  0
 14 13  1  0  0  0  0
 18 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  CHG  2  13   1  21  -1
M  END
> <ID>
CHEBI:34954

> <NAME>
(S)-ropivacaine hydrochloride hydrate

> <DEFINITION>
The monohydrate form of (S)-ropivacaine hydrochloride.

> <STAR>
3

> <SYNONYM>
ropivacaine hydrochloride monohydrate; ropivacaine hydrochloride hydrate; ropivacaine hydrochloride; L-ropivacaine hydrochloride monohydrate; L-N-(2,6-dimethylphenyl)-1-propyl-2-piperidinocarboxamide hydrochloride monohydrate; (S)-ropivacaine hydrochloride monohydrate; (S)-(-)-1-propylpiperidine-2-carboxylic acid (2,6-dimethylphenyl)amide hydrochloride monohydrate; (S)-(-)-1-propyl-2',6'-pipecoloxylidine hydrochloride monohydrate

> <IUPAC_NAME>
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide hydrochloride--water (1/1); (2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidinium chloride--water(1/1)

> <BRAND_NAME>
Naropin

> <FORMULA>
C17H29ClN2O2

> <MASS>
328.87700

> <MONOISOTOPIC_MASS>
328.19176

> <CHARGE>
0

> <SMILES>
O.[Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C

> <INCHI>
InChI=1S/C17H26N2O.ClH.H2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H;1H2/t15-;;/m0../s1

> <INCHIKEY>
VSHFRHVKMYGBJL-CKUXDGONSA-N

> <CAS_REGISTRY_NUMBER>
132112-35-7

> <REAXYS_REGISTRY_NUMBER>
5421768

> <CHEMIDPLUS>
132112-35-7

> <DRUGBANK_ACCESSION>
DB00296

> <KEGG_DRUG_ACCESSION>
D04048

> <PUBMED_CITATION>
18179827; 18374550; 18754438; 18812844; 19128713; 19501560; 21428705

$$$$