Mrv0541 02231215502D          

 36 43  0  0  1  0            999 V2000
    5.1511    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    2.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727    1.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0163    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    0.4756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6680    0.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116    0.4010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2350    0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532    1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1999    1.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694    2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663   -0.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3670   -0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104   -1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358   -1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7926   -0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081   -0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825   -1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -0.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -2.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0097   -2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671   -3.3610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0525   -3.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -3.8480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   -3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -3.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
  5 29  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01933

> <DATABASE_NAME>
drugbank

> <SMILES>
CN[C@@H]1C[C@@H]2O[C@](C)([C@@H]1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3[C@H](O)NC1=O

> <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>
InChIKey=PBCZSGKMGDDXIJ-XMCQDBRXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.2804118208352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
482.19540534

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H26N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,6S,18S)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-16-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
3.420483557396172

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
482.5304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.350996242662475

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.900152453019313

> <JCHEM_PKA_STRONGEST_BASIC>
9.524155219892371

> <JCHEM_POLAR_SURFACE_AREA>
89.68

> <JCHEM_REFRACTIVITY>
133.40200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxystaurosporine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01933

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Hydroxystaurosporine

$$$$