3D structure for Sri-9662 (DB03060)

446753
  -OEChem-10051720083D

44 46  0     0  0  0  0  0  0999 V2000
   -3.1277   -2.2463   -0.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    3.2379   -0.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -2.1400   -0.5210 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197   -1.0802   -1.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    1.0121   -0.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    2.0475    1.3963 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792   -0.0201   -1.9765 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -0.1183    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -0.0779    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -1.1827    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -1.1127   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -1.3090    2.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    0.9431    2.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.9586    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -2.1614    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -0.1706    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -0.8608    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890   -0.8901   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    1.2087    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252    1.8842   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555   -0.0269   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -0.2144   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    1.1727   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939   -2.7560   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    3.9028    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -1.8082    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    1.8580    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    0.6695    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071    1.1206    3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -3.0308    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -1.0075    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716    1.7146    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -0.7618   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149    1.6934   -2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    2.5597    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    2.6600    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142   -0.7826   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    0.7465   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722   -2.4624   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522   -2.4034    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331   -3.8476   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    4.9724    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205    3.5937    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    3.7828    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  2  0  0  0  0
  5 14  2  0  0  0  0
  5 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 21  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 17  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03060

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(\C=C/C2=C(C)C3=C(N)N=C(N)N=C3N=C2)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4-

> <INCHI_KEY>
WNDJHUNKXPAREB-PLNGDYQASA-N

> <FORMULA>
C18H19N5O2

> <MOLECULAR_WEIGHT>
337.3758

> <EXACT_MASS>
337.153874877

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007785546217774169

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54103238851479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.685706203

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.06282239872622

> <JCHEM_PKA_STRONGEST_BASIC>
2.6417905203097694

> <JCHEM_POLAR_SURFACE_AREA>
109.17

> <JCHEM_REFRACTIVITY>
101.29909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Sri-9662 (DB03060)

Structure for Sri-9662 (DB03060)