Mrv1652310211600172D          

 38 44  0  0  1  0            999 V2000
    1.4069   -7.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -7.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -6.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -6.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -6.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -7.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -6.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -5.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -4.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -4.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -5.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -5.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -4.5459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -3.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -3.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -3.1248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696   -1.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233   -2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -2.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -1.7203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667   -3.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811   -2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811   -2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667   -1.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2262   -1.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305   -1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3884   -2.5453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0305   -3.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2262   -3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2134   -2.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   -1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830   -2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830   -2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   -3.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -2.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 32  1  0  0  0  0
 30 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12411

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(NC2=CC=C3CC[C@@H](CCC3=C2)N2CCCC2)=NN1C1=CC2=C(N=N1)C1=CC=CC=C1CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1

> <INCHI_KEY>
KXMZDGSRSGHMMK-VWLOTQADSA-N

> <FORMULA>
C30H34N8

> <MOLECULAR_WEIGHT>
506.658

> <EXACT_MASS>
506.290643127

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
59.16224554463966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-yl}-N3-[(7S)-7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-1H-1,2,4-triazole-3,5-diamine

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
6.196422532767808

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.761236926445832

> <JCHEM_PKA_STRONGEST_BASIC>
10.553818809162731

> <JCHEM_POLAR_SURFACE_AREA>
97.77999999999999

> <JCHEM_REFRACTIVITY>
154.88549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-yl}-N3-[(7S)-7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-1,2,4-triazole-3,5-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12411

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bemcentinib

> <SYNONYMS>
(S)-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-(7-(pyrrolidin-1-yl)- 6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-1,2,4-triazole-3,5-diamine; Bemcentinib

$$$$