44631903
  -OEChem-10051721023D

 45 49  0     1  0  0  0  0  0999 V2000
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    6.2342    1.0810    0.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -1.5328    0.2856 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907   -1.0917    0.1813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    1.1432   -0.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9661   -1.3638   -0.7993 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241   -2.2921   -0.1138 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7797   -0.1805    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    0.6397    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830   -2.3849    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.5574    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    1.9640   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.3541    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    0.2211    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    1.3590   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636   -2.4430   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.9585   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    2.6268   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -0.8927    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873   -0.0771    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -1.1174    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -0.2256    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403    0.5783    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295   -1.1734   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201    0.4124    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285   -0.5638   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2049   -0.7695   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -3.1164    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -2.1504    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -3.4189    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -2.0400   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -1.2304    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -1.5996   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -3.3625   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -2.4929   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    3.9786   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811    3.4095   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -1.7083    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4196    1.3364    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -1.8309   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8682    1.0330    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5999   -1.0475    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4561   -1.5700   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7004    0.1457   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB07430

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CMWRPDHVGMHLSZ-GFCCVEGCSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(C)CNC2=C(SC3=C2C2=C(C=C3)N=C(C=C2)C2=CN=C(C)C=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1

> <INCHI_KEY>
CMWRPDHVGMHLSZ-GFCCVEGCSA-N

> <FORMULA>
C21H18N4OS

> <MOLECULAR_WEIGHT>
374.459

> <EXACT_MASS>
374.120131908

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00972426463934817

> <JCHEM_AVERAGE_POLARIZABILITY>
41.30033092756632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.0^{2,7}.0^{12,18}]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.528282686

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.792717566115817

> <JCHEM_PKA_STRONGEST_BASIC>
4.996303924393723

> <JCHEM_POLAR_SURFACE_AREA>
66.91

> <JCHEM_REFRACTIVITY>
106.92099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$