Mrv1909 12152018022D          

 54 58  0  0  1  0            999 V2000
    4.2656  -11.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305  -11.6734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1979  -12.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430  -12.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180  -12.9429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3110  -12.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659  -13.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3729  -13.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209  -14.3406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6279  -14.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689  -14.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619  -14.7822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6549  -14.6107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098  -15.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029  -15.2238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4492  -15.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521  -14.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000  -13.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069  -13.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9520  -13.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590  -13.3845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0139  -14.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040  -12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561  -11.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630  -12.1583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6915  -11.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305  -10.8484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8160  -10.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449  -10.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -9.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -9.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739   -9.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -8.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739   -7.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739   -7.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884   -6.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028   -7.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173   -6.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318   -7.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2462   -6.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2462   -5.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9607   -7.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6752   -6.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3897   -7.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1041   -6.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8186   -7.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5331   -6.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2475   -7.1359    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9620   -6.7234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2475   -7.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028   -7.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884   -8.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884   -9.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028   -9.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 12  1  0  0  0  0
 19 20  1  1  0  0  0
 21 19  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25  2  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  1  0  0  0
  2 27  1  1  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 37 51  1  0  0  0  0
 51 52  2  0  0  0  0
 34 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  2  48   1  49  -1
M  END
> <DATABASE_ID>
DB16026

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)OC1=CC=C(\C=C\C(=O)OCCCCO[N+]([O-])=O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C38H55NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-32-12-8-25(21-33(32)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3/b14-9+/t24-,26+,27-,28-,29+,30+,31+,36+,37+,38-/m1/s1

> <INCHI_KEY>
WTAVOESJEWSDJC-OBOLPPCUSA-N

> <FORMULA>
C38H55NO10

> <MOLECULAR_WEIGHT>
685.855

> <EXACT_MASS>
685.382596975

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.23428354861606587

> <JCHEM_AVERAGE_POLARIZABILITY>
77.9733150830846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_LOGP>
6.487289635333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296339908541825

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356401541020139

> <JCHEM_POLAR_SURFACE_AREA>
154.66

> <JCHEM_REFRACTIVITY>
183.5468

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16026

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NCX-1000

> <SYNONYMS>
,no-udca; no-UDCA; No-ursodeoxycholic acid

$$$$