10156987
  -OEChem-10051720553D

 55 59  0     0  0  0  0  0  0999 V2000
    3.3341    1.6287   -1.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    0.3030    0.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5125   -2.9318   -0.7008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    1.7794   -0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.4589   -1.3582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216   -1.3648   -0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6926   -1.1597    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825   -1.1568   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846    0.1835    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240    0.1860   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1378   -2.7465   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    1.5690    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    1.6897    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    0.6006    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    2.8805    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    0.7203    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    1.9260    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    3.0225   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -0.1534    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.5262    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.1881   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -0.6967    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    0.8269   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155   -1.0575    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383   -0.4643   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505   -1.9777    1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826   -0.7818   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946   -2.2975    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088   -1.7006    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2531   -0.6036   -1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599   -1.9704    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7311   -1.1883    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485   -1.1969   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406   -1.9682   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7039    1.0018    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106    0.2495    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.2390   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794    1.0015   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5139   -3.5301   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0892   -2.8698   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587    1.6399    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926    2.4147    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8530   -3.8365   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1106   -2.2298   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   -0.3275    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    3.7223    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    3.9504   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -1.1711    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963    2.5066   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -1.1692    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476    0.8736   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110   -2.4529    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477   -0.3230   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856   -3.0127    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8542   -1.9523   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB07025

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1CCN(CC2=CC3=C(NC(=C3)C3=CC4=CC=CC=C4NC3=O)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O/c25-14-16-7-9-28(10-8-16)15-17-5-6-22-19(11-17)13-23(26-22)20-12-18-3-1-2-4-21(18)27-24(20)29/h1-6,11-13,16,26H,7-10,14-15,25H2,(H,27,29)

> <INCHI_KEY>
KBIHHEGEALBUMT-UHFFFAOYSA-N

> <FORMULA>
C24H26N4O

> <MOLECULAR_WEIGHT>
386.4894

> <EXACT_MASS>
386.210661474

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9931182701824124

> <JCHEM_AVERAGE_POLARIZABILITY>
45.429455634414275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.772640223332192

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.882079176153765

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.763617336727602

> <JCHEM_PKA_STRONGEST_BASIC>
10.26222358569745

> <JCHEM_POLAR_SURFACE_AREA>
74.15

> <JCHEM_REFRACTIVITY>
119.43779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$