Mrv0541 09051416302D          

 21 22  0  0  0  0            999 V2000
    2.0300    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    5.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 15  9  1  4  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  4  0  0  0
 17 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  2  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0928

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCN=C(O)N1C(N=C(O)OC)=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)

> <INCHI_KEY>
RIOXQFHNBCKOKP-UHFFFAOYSA-N

> <FORMULA>
C14H18N4O3

> <MOLECULAR_WEIGHT>
290.3177

> <EXACT_MASS>
290.137890462

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.147726515768504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butyl-2-{[hydroxy(methoxy)methylidene]amino}-1H-1,3-benzodiazole-1-carboximidic acid

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
3.675432968180298

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.890579877359658

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6065139072132073

> <JCHEM_PKA_STRONGEST_BASIC>
2.7610394248508414

> <JCHEM_POLAR_SURFACE_AREA>
92.23

> <JCHEM_REFRACTIVITY>
79.487

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benomyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0928

> <NAME>
Benomyl

> <CAS>
17804-35-2

> <SYNONYMS>
1-(Butylcarbamoyl)-2-benzimidazol-methylcarbamat; 1-(N-Butylcarbamoyl)-2-(methoxy-carboxamido)-benzimidazol; Agrocit; Arbortrine; Arilate; BBC; Benex; Benlat; Benlate; Benlate 50; Benlate 50 W; Benlate 50W; Benomil; Benomyl 50W; Benomyl-imex; Benosan; BNM; Chinoin-fundazol; Du Pont 1991; Dupont 1991; Fibenzol; Fundasol; Fundazol; Fundazol 50WP; Fungicide 1991; Fungicide D-1991; Fungochrom; Kribenomy; Kribenomyl; MBCL; Methyl 1-(butylamino)carbonyl-1H-benzimidazol-2-ylcarbamate; Methyl 1-(butylcarbamoyl)-2-benzimidazolecarbamate; Methyl 1-(butylcarbamoyl)-2-benzimidazolylcarbamate; Methyl 1-(butylcarbamoyl)benzimidazol-2-ylcarbamate; Methyl 1-[(butylamino)carbonyl]-1H-benzimidazol-2-ylcarbamate, 9CI; Methyl N-(1-butylcarbamoyl-2-benzimidazole)carbamate; Methyl [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamate; NS 02 (fungicide); Tersan 1991; Uzgen

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Food Toxin; Metabolite; Lachrymator; Synthetic Compound

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