159324
  -OEChem-10051720453D

 56 60  0     1  0  0  0  0  0999 V2000
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    2.0475   -4.2508   -2.7676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6757    2.1623   -0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900    1.4265   -0.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    1.5925    1.9491 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    2.7936    0.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    2.5847   -2.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    1.0921    0.6137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5911    1.5422    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2495   -0.4773    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    1.0092    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291    0.6046    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    2.3808    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    2.8958    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    0.0083    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.3135    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    2.3225   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -1.1236    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -1.0171   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    0.4371   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836    1.8738   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272    2.0312   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -1.4416    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326    0.7302    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    4.2184    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -2.5018    1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -2.3952   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -3.1376    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -2.0753   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -2.1808    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -3.4599   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -3.5654    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -4.2049   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -0.4576    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    3.6532    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    1.4008    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7823    2.6601   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -0.6748    2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339   -0.4893   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415   -0.2553   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896    2.0375   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8334    1.1488    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001    0.8812    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8431    4.3881    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04960

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PLHJCIYEEKOWNM-HHHXNRCGSA-N/SDF?record_type=3d

> <SMILES>
CN1C=NC=C1[C@@](N)(C1=CC=C(Cl)C=C1)C1=CC2=C(C=C1)N(C)C(=O)C=C2C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1

> <INCHI_KEY>
PLHJCIYEEKOWNM-HHHXNRCGSA-N

> <FORMULA>
C27H22Cl2N4O

> <MOLECULAR_WEIGHT>
489.396

> <EXACT_MASS>
488.11706676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7809278174225441

> <JCHEM_AVERAGE_POLARIZABILITY>
50.158524529489455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.685953961333334

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.496229317008156

> <JCHEM_POLAR_SURFACE_AREA>
64.15

> <JCHEM_REFRACTIVITY>
148.19739999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$