Mrv1909 01142022402D          

 54 59  0  0  0  0            999 V2000
   -3.2177    2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    1.8520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    0.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    1.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    0.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -3.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286    2.6751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478    1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.0331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7876   -2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478    2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    0.6131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5025    1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    3.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395    3.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177    3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    1.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -1.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    3.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -1.8478    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -4.3256    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -3.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    2.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    3.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462    0.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    3.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737    1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737    2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6 30  1  0  0  0  0
  7  5  1  0  0  0  0
  8 15  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12 17  1  0  0  0  0
 13 34  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 24  1  0  0  0  0
 17 23  2  0  0  0  0
 18  3  1  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 21 25  1  0  0  0  0
 22  1  2  0  0  0  0
 23 21  1  0  0  0  0
 24 21  2  0  0  0  0
 15 25  1  1  0  0  0
 26 20  1  0  0  0  0
 27 20  1  0  0  0  0
 28 13  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31  4  2  0  0  0  0
 32  7  1  0  0  0  0
 33  7  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
 36  5  2  0  0  0  0
 37  8  2  0  0  0  0
 38 47  1  0  0  0  0
 39 16  1  0  0  0  0
 40 17  1  0  0  0  0
 41 12  1  0  0  0  0
 42 28  1  0  0  0  0
 43 28  2  0  0  0  0
 44 50  1  0  0  0  0
 45 14  1  0  0  0  0
 46 43  1  0  0  0  0
 47 42  2  0  0  0  0
 19 48  1  6  0  0  0
 49 18  1  0  0  0  0
 50 52  1  0  0  0  0
 51 48  1  0  0  0  0
 52 51  1  0  0  0  0
 53 45  2  0  0  0  0
 54 49  2  0  0  0  0
 18 14  2  0  0  0  0
 29  6  1  0  0  0  0
 54 53  1  0  0  0  0
 12 16  2  0  0  0  0
 13 35  1  0  0  0  0
 46 38  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04869

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCC[C@H](NC(=O)[C@@H](CC1=CC(Br)=C(O)C(Br)=C1)NC(=O)N1CCC(CC1)N1CC2=C(NC1=O)C=CC=C2)C(=O)N1CCN(CC1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1

> <INCHI_KEY>
ITIXDWVDFFXNEG-JHOUSYSJSA-N

> <FORMULA>
C38H47Br2N9O5

> <MOLECULAR_WEIGHT>
869.645

> <EXACT_MASS>
867.206690953

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3398116051340185

> <JCHEM_AVERAGE_POLARIZABILITY>
84.70195211807814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(2S)-6-amino-1-oxo-1-[4-(pyridin-4-yl)piperazin-1-yl]hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-{[4-(2-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)piperidine-1-carbonyl]amino}propanamide

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
1.6210157608875455

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.073574368187039

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.7514109611463295

> <JCHEM_PKA_STRONGEST_BASIC>
10.211644455680975

> <JCHEM_POLAR_SURFACE_AREA>
176.46999999999997

> <JCHEM_REFRACTIVITY>
214.28229999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
olcegepant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04869

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Olcegepant

> <SYNONYMS>
Olcegepant

$$$$