9851775
  -OEChem-12152013163D

 57 60  0     0  0  0  0  0  0999 V2000
    7.5244    0.6876    1.3642 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983   -1.2029    0.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    2.0200   -0.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -0.9663   -0.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    2.1910   -1.4219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -2.2830   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456   -2.3420    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -3.5169   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0112   -4.6692   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2851   -1.0611    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -1.1705    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    0.0399    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048    1.2890    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    3.2225    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    0.0941    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    3.9478   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992    2.8146    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    4.1290    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    0.0808   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    0.2107   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516    1.0131   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    1.2919   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -0.7095    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    2.0370   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591    1.4127   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349   -0.5646    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028    0.4980    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -3.2952   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   -3.8416    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -3.7328    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400   -3.5694   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -4.4594   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -5.5867   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -5.0793    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -5.7371   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    1.0213    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    1.8908    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    1.0391    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    2.2677   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -1.8338    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3939    3.3122   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    4.8585   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867    4.2420   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    2.5210    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0642    2.0006    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905    3.6614    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    4.2765    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    5.1230    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    3.7673    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -0.3318    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2558   -1.5475    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9699    2.2422   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407   -1.2843    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16249

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)NCC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=C2CCCCC2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28ClN3O/c1-24(2,3)27-14-15-12-22(17-6-4-5-7-18(17)23(15)29)28-20-10-11-26-21-13-16(25)8-9-19(20)21/h8-13,27,29H,4-7,14H2,1-3H3,(H,26,28)

> <INCHI_KEY>
VEVMYTDOWUQLGI-UHFFFAOYSA-N

> <FORMULA>
C24H28ClN3O

> <MOLECULAR_WEIGHT>
409.96

> <EXACT_MASS>
409.1920902

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2184236144778842

> <JCHEM_AVERAGE_POLARIZABILITY>
46.82296237262368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(tert-butylamino)methyl]-4-[(7-chloroquinolin-4-yl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
5.2217821006969745

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.509551261578238

> <JCHEM_PKA_STRONGEST_BASIC>
10.616786608690214

> <JCHEM_POLAR_SURFACE_AREA>
57.18000000000001

> <JCHEM_REFRACTIVITY>
119.78699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$