343
  Mrv0541 02231214372D          

 29 31  0  0  1  0            999 V2000
    3.3901   -0.5861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    0.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483   -0.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727    3.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603   -1.3904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1183   -2.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    0.0589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7295    0.0589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2439   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053   -1.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170   -1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4733   -1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -1.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239    0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954   -2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307    2.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    1.6072    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
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  9  2  1  1  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
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  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
  9 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
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 13 18  2  0  0  0  0
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 17 21  1  0  0  0  0
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 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2758

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1

> <INCHI_KEY>
HSUGRBWQSSZJOP-RTWAWAEBSA-N

> <FORMULA>
C22H26N2O4S

> <MOLECULAR_WEIGHT>
414.518

> <EXACT_MASS>
414.16132802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.64570149671696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.7272518843333335

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.860751889993132

> <JCHEM_PKA_STRONGEST_BASIC>
8.175280193715892

> <JCHEM_POLAR_SURFACE_AREA>
59.080000000000005

> <JCHEM_REFRACTIVITY>
114.36630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diltiazem

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2758

> <NAME>
Diltiazem

> <CAS>
42399-41-7

> <SYNONYMS>
(+)-cis-5-[2-(dimethylamino)Ethyl]-2,3-dihydro-3-hydroxy-2-(P-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester; (2S,3S)-5-(2-(dimethylamino)Ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate; (2S-cis)-3-(Acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one; Acalix; Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester; Adizem; Altiazem; Anoheal; Calcicard; Cardizem; Cartia; Cartia XT; D-cis-Diltiazem; Dilacor; Dilacor-XR; Dilcontin; Dilrene; DILT-CD; Diltia XT; Diltiazemum; Dilticard; DILTZAC; Dilzem; Herbesser; Incoril AP; Masdil; Surazem; TAZTIA; Tiazac; Viazem

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Calcium Channel Blocker; Antihypertensive Agent; Cardiovascular Agent; Vasodilator Agent; Metabolite; Synthetic Compound

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