1CD
  Mrv0541 02241213032D          

 32 37  0  0  0  0            999 V2000
    5.7035    3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980    2.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    1.3776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2262    1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    2.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5939   -0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.6202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    0.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -0.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    0.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -0.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    2.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    2.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    2.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    3.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    4.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    3.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    0.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394    3.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  1  0  0  0
  5  6  1  0  0  0  0
  6 32  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  2  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06888

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CN(CCN3NC4=C(C=CC=C4C3=O)C3=NC4=C(NC3=O)C=CC=C4O1)[C@]([H])(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1

> <INCHI_KEY>
KBLPHMRCKHFBJB-OLZOCXBDSA-N

> <FORMULA>
C22H21N5O3

> <MOLECULAR_WEIGHT>
403.4338

> <EXACT_MASS>
403.164439563

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8159506172864084

> <JCHEM_AVERAGE_POLARIZABILITY>
42.01348029720955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1^{6,9}.1^{12,15}.0^{2,7}.0^{21,25}]heptacosa-1(24),2(7),3,5,17,19,21(25)-heptaene-23,27-dione

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.1445661170160126

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.2096741634051

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.565987204020823

> <JCHEM_PKA_STRONGEST_BASIC>
7.9014977824194155

> <JCHEM_POLAR_SURFACE_AREA>
86.26999999999998

> <JCHEM_REFRACTIVITY>
116.31699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06888

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE

$$$$