24856041
  -OEChem-11242217153D

 58 63  0     0  0  0  0  0  0999 V2000
   -6.3109   -1.3649    2.2662 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    0.3241   -0.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    1.5444   -1.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -1.0347   -0.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -0.4000   -0.4507 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -1.7098   -1.2109 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322   -0.0236    1.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2495    1.2933    1.5445 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160    1.1985    3.4000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334    1.0546   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    1.7097   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2121    1.7929    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    3.0971   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0674    3.8214   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9494   -2.4920    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    0.6111    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855    1.5548   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6853   -2.3465    1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    0.6233   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    0.3047    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    1.2485   -1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0766   -3.2861    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6026   -1.2685   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -0.9136   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478   -0.3809    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131   -2.5212   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   -3.3687   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6805    0.0517   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -2.9199   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    0.8956    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1139    0.8034    2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363    1.3231    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111    3.6466   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    2.2012   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0297   -1.7666   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1393    3.7363    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798    4.8940   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    0.3649    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    2.0412   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2301   -2.7675    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -0.1787    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    1.5005   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4464   -2.8566   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9154   -3.3185    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7557   -4.3140   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384   -2.8588   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962   -4.3502   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230   -0.2367   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4474    1.8190    3.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17197

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CSC(=C1)C1=NN=C(NC2=CC=C(OC3=NC=CC=C3C3=NC(N)=NC=C3)C=C2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)

> <INCHI_KEY>
IVUGFMLRJOCGAS-UHFFFAOYSA-N

> <FORMULA>
C28H21N7OS

> <MOLECULAR_WEIGHT>
503.58

> <EXACT_MASS>
503.152829498

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9857171405877105

> <JCHEM_AVERAGE_POLARIZABILITY>
53.22806364113963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-{[3-(2-aminopyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)-4-(4-methylthiophen-2-yl)phthalazin-1-amine

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
5.959806297666667

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.454512658072684

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.30871910642244

> <JCHEM_PKA_STRONGEST_BASIC>
3.4836907344097745

> <JCHEM_POLAR_SURFACE_AREA>
111.73

> <JCHEM_REFRACTIVITY>
146.18189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[3-(2-aminopyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)-4-(4-methylthiophen-2-yl)phthalazin-1-amine

> <JCHEM_VEBER_RULE>
0

$$$$