1168
  Mrv0541 02231215172D          

 16 16  0  0  0  0            999 V2000
    2.3645    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4711

> <DATABASE_NAME>
t3db

> <SMILES>
CNNCC1=CC=C(C=C1)C(=O)NC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)

> <INCHI_KEY>
CPTBDICYNRMXFX-UHFFFAOYSA-N

> <FORMULA>
C12H19N3O

> <MOLECULAR_WEIGHT>
221.2988

> <EXACT_MASS>
221.152812245

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.876377098580605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-methylhydrazin-1-yl)methyl]-N-(propan-2-yl)benzamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9857342426666669

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.032635956351093

> <JCHEM_PKA_STRONGEST_BASIC>
5.59929223107174

> <JCHEM_POLAR_SURFACE_AREA>
53.160000000000004

> <JCHEM_REFRACTIVITY>
86.97830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procarbazine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4711

> <NAME>
Procarbazine

> <CAS>
671-16-9

> <SYNONYMS>
1-Methyl-2-(P-(isopropylcarbamoyl)benzyl)hydrazine; 2-(P-Isopropylcarbamoylbenzyl)-1-methylhydrazine; 4-((2-Methylhydrazino)methyl)-N-isopropylbenzamide; Ibenzmethyzin; Ibenzmethyzine; IBZ; Indicarb; Matulane; MBH; MIH; N-(1-Methylethyl)-4-((2-methylhydrazino)methyl)benzamide; N-4-Isopropylcarbamoylbenzyl-n'-methylhydrazine; N-Isopropyl-4-[(2-methylhydrazino)methyl]benzamide; N-Isopropyl-alpha-(2-methylhydrazino)-P-toluamide; N-Isopropyl-P-(2-methylhydrazinomethyl)-benzamide; Natulan; P-(2-Methylhydrazinomethyl)-N-isopropylbenzamide; PCX; Procarbazin; Procarbazina; Procarbazinum

> <TYPES>
Organic Compound; Amine; Hydrazine; Amide; Ester; Drug; Antineoplastic Agent; Metabolite; Synthetic Compound

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