UCM
  Mrv0541 02241214152D          

 32 39  0  0  0  0            999 V2000
    0.0045   -2.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -2.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175   -1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    0.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    0.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579   -0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -2.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    1.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0037    1.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    1.2589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4348    2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    1.4313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08683

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])(O1)N1C3=C(C=CC=C3)C3=C4C(=O)NC(=O)C4=C4C5=C(C=CC=C5)N2C4=C13

> <INCHI_IDENTIFIER>
InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/t15-,16+

> <INCHI_KEY>
OTPNDVKVEAIXTI-IYBDPMFKSA-N

> <FORMULA>
C24H15N3O3

> <MOLECULAR_WEIGHT>
393.3942

> <EXACT_MASS>
393.111341361

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0850727130374231

> <JCHEM_AVERAGE_POLARIZABILITY>
41.45614567293239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15R,18S)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5-dione

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.757705139999999

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.03164782290816

> <JCHEM_PKA_STRONGEST_BASIC>
-4.413496896800181

> <JCHEM_POLAR_SURFACE_AREA>
65.26

> <JCHEM_REFRACTIVITY>
110.24809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08683

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE

$$$$