2403
  -OEChem-02092015403D

 52 56  0     0  0  0  0  0  0999 V2000
    0.1021    4.1230   -1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421    1.8779   -1.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    0.4443   -0.4267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -2.3981   -1.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    3.3370   -1.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2099   -3.6556   -1.7328 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817    1.3092   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    1.8031   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    1.2183    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    0.6733    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    1.1451   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    0.8248   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -0.2452   -0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -0.1149   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   -0.9141    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -2.2634    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -1.6391   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    3.2343   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -1.1839   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    2.1302   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    1.5496    2.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    0.4420    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -0.4999    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904   -2.2035   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    1.3236    3.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    0.7783    3.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470   -3.2231    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -3.6356   -1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -1.4487    2.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -2.7889    2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619    0.7183   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.3263   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    0.2129   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -2.0675   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443   -1.9342   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -1.0876   -2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3701    0.0144    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    4.2032   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    0.5410    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289   -1.9378   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903   -1.7798   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    1.5769    4.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.6102    4.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -4.2679    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5187   -4.3339   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5445   -3.5088    3.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652   -4.0116   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -3.9131   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB01946

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=C(C2=C1C=CC=C2)C1=C(C(=O)NC1=O)C1=CN(CCCN)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)

> <INCHI_KEY>
UQHKJRCFSLMWIA-UHFFFAOYSA-N

> <FORMULA>
C24H22N4O2

> <MOLECULAR_WEIGHT>
398.4571

> <EXACT_MASS>
398.174275968

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971807480398714

> <JCHEM_AVERAGE_POLARIZABILITY>
43.81543968342477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
1.6893202687644282

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.613817896726415

> <JCHEM_PKA_STRONGEST_BASIC>
10.406616698837123

> <JCHEM_POLAR_SURFACE_AREA>
82.05

> <JCHEM_REFRACTIVITY>
117.0372

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
0

$$$$