Mrv1718004261815182D          

 40 42  0  0  0  0            999 V2000
   -2.4891    1.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    1.1731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6324   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468    0.3482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468    1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6324    1.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0651   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    0.3482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6641    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666    0.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3666    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -0.2366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0640    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    0.1770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9223    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359   -0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651   -0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359   -1.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -1.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -1.6449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4891   -1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -0.2366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4860    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -0.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -2.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  1  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  2  0  0  0  0
 29 17  1  0  0  0  0
 30 16  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 11  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 33 39  1  6  0  0  0
 40 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14017

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](\C=C\C=C(/C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)\C=C\[C@@H]1C)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/b9-8+,13-12+,23-10+/t22-,24+,25-,27+,29-,31-/m1/s1

> <INCHI_KEY>
YOIQWBAHJZGRFW-WVRLKXNASA-N

> <FORMULA>
C31H45N3O6

> <MOLECULAR_WEIGHT>
555.716

> <EXACT_MASS>
555.330836181

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
62.33838337557296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(4E,6R)-6-(pyridin-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl 4-methylpiperazine-1-carboxylate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.136516928333333

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.039361371603768

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.922147357770545

> <JCHEM_PKA_STRONGEST_BASIC>
6.888820884458763

> <JCHEM_POLAR_SURFACE_AREA>
112.43

> <JCHEM_REFRACTIVITY>
156.60250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(4E,6R)-6-(pyridin-2-yl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl 4-methylpiperazine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14017

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
H3B-8800

> <SYNONYMS>
(2S,3S,4E,6S,7R,10R)-7,10-Dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-(2-pyridinyl)-2,4-heptadien-2-yl]oxacyclododec-4-en-6-yl 4-methyl-1-piperazinecarboxylate; (2S,3S,4E,6S,7R,10R)-7,10-Dihydroxy-3,7-Dimethyl-12-Oxo-2-[(2E,4E,6R)-6-(Pyridin-2-Yl)Hepta-2,4-Dien-2-Yl]Oxacyclododec-4-En-6-Yl 4-Methylpiperazine-1-Carboxylate; 1-PIPERAZINECARBOXYLIC ACID, 4-METHYL-, (2S,3S,4E,6S,7R,10R)-7,10-DIHYDROXY-3,7-DIMETHYL-2-((1E,3E,5R)-1-METHYL-5-(2-PYRIDINYL)-1,3-HEXADIEN-1-YL)-12-OXOOXACYCLODODEC-4-EN-6-YL ESTER

$$$$