11349170
  -OEChem-10051722323D

 51 54  0     1  0  0  0  0  0999 V2000
   -2.0459    4.2776    0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087   -2.7352   -1.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    1.9826    0.2459 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9614    2.9495   -1.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -1.2112   -0.3439 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084   -2.5527   -0.5322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -0.5858    1.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -2.5010    0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    3.1118   -1.1238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4405    3.1074    0.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7244    1.9820   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    3.1069    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    2.0361   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    1.9736    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    0.8068    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -0.4985    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.9162   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -0.3584   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.2044    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -3.1151   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -0.9881    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -1.6715   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -0.7179    1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -2.0744   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -1.1207    1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256   -1.7991    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817   -3.1165   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152    4.0769   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    2.2344    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270    2.0539   -2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617    1.0079   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    4.0681    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    3.0432    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.1876   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    2.9489   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    1.9271    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    2.9101    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    3.0086   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    3.7174   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    4.2241    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    1.8097   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850   -0.7256   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    0.2809    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -4.2072   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -1.8763   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.1889    2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296   -0.9051    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -2.0825    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246   -3.6301   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2422   -2.2428   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429   -3.8306   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 40  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
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  3 14  1  0  0  0  0
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  5  6  1  0  0  0  0
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  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
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  9 28  1  0  0  0  0
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 27 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11665

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC(NC2=NC=NN3C=CC(CN4CC[C@@H](N)[C@H](O)C4)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1

> <INCHI_KEY>
CSGQVNMSRKWUSH-IAGOWNOFSA-N

> <FORMULA>
C19H24N6O2

> <MOLECULAR_WEIGHT>
368.441

> <EXACT_MASS>
368.196074037

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.55476901788086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-4-amino-1-({4-[(3-methoxyphenyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl}methyl)piperidin-3-ol

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.1363369816666666

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.769394961007361

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086946786272385

> <JCHEM_PKA_STRONGEST_BASIC>
9.510346211510582

> <JCHEM_POLAR_SURFACE_AREA>
100.94

> <JCHEM_REFRACTIVITY>
115.08359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-4-amino-1-({4-[(3-methoxyphenyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl}methyl)piperidin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$