Mrv0541 02231218092D          

 44 51  0  0  1  0            999 V2000
    6.6867   -3.9195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    3.7817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    2.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1988   -0.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0036   -1.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -0.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5972   -1.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555   -0.4162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    0.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -1.4232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439    0.6722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0036    0.0676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7502    1.4418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2099    0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   -1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983   -1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271    1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571   -1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249   -1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020   -0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    2.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5487   -2.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    2.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9603   -3.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    2.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3940   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662   -4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    4.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927   -5.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    5.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    2.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  1 40  1  0  0  0  0
  2 38  1  0  0  0  0
  2 41  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6 29  2  0  0  0  0
  7 39  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 27  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  6  0  0  0
 12 14  1  0  0  0  0
 12 26  1  6  0  0  0
 13 14  1  0  0  0  0
 13 44  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 22  2  0  0  0  0
 19 28  1  0  0  0  0
 21 24  2  0  0  0  0
 21 31  1  0  0  0  0
 22 30  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 32  1  0  0  0  0
 25 29  1  0  0  0  0
 28 34  2  0  0  0  0
 30 33  2  0  0  0  0
 31 36  2  0  0  0  0
 32 35  2  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05403

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H](C(=O)OOC)[C@](C)(O1)N1C3=C(C=C(CSCC)C=C3)C3=C4CNC(=O)C4=C4C5=C(C=CC(CSCC)=C5)N2C4=C13

> <INCHI_IDENTIFIER>
InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-23-19(11-17)27-28-21(14-34-31(28)37)26-20-12-18(16-43-6-2)8-10-24(20)36-30(26)29(27)35(23)25-13-22(32(38)41-39-4)33(36,3)40-25/h7-12,22,25H,5-6,13-16H2,1-4H3,(H,34,37)/t22-,25+,33+/m1/s1

> <INCHI_KEY>
WMBUVOLZSWTKMP-KQFGJPIXSA-N

> <FORMULA>
C33H33N3O5S2

> <MOLECULAR_WEIGHT>
615.762

> <EXACT_MASS>
615.186162561

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.154272409174929e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
23.2279958155317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (15S,16S,18S)-10,23-bis[(ethylsulfanyl)methyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboperoxoate

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
6.263602387666667

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.846402432375195

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.393131223379713

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4855063176190617

> <JCHEM_POLAR_SURFACE_AREA>
83.72

> <JCHEM_REFRACTIVITY>
171.22419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05403

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CEP-1347

$$$$