Mrv1909 11151923482D          

 37 44  0  0  0  0            999 V2000
   -1.4197    3.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    2.9434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0343    3.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    3.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355    2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    1.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    0.0649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    0.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -0.8972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0538   -0.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -0.8312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8338   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -2.2359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2061   -3.0590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -3.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -1.8191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2920   -2.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -3.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -0.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
 25  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
 25  6  1  0  0  0  0
  8  7  1  0  0  0  0
 15  7  1  0  0  0  0
  9  8  2  0  0  0  0
 13  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 15 14  1  0  0  0  0
 28 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 24 16  1  0  0  0  0
 18 17  1  0  0  0  0
 26 17  1  0  0  0  0
 19 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 20  1  0  0  0  0
 24 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 24  2  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 26 36  1  6  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  1  0  0  0
 33 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  1  0  0  0
 35 34  1  0  0  0  0
 28 37  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01933

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1

> <INCHI_KEY>
PBCZSGKMGDDXIJ-HQCWYSJUSA-N

> <FORMULA>
C28H26N4O4

> <MOLECULAR_WEIGHT>
482.5304

> <EXACT_MASS>
482.19540534

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.47297941935566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
3.407771300236355

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.349914007411247

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.804270635960993

> <JCHEM_PKA_STRONGEST_BASIC>
9.51656786769253

> <JCHEM_POLAR_SURFACE_AREA>
89.68

> <JCHEM_REFRACTIVITY>
133.402

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01933

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03167

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
7-Hydroxystaurosporine

$$$$