446752
  -OEChem-10051720143D

 42 45  0     0  0  0  0  0  0999 V2000
   -1.3351    0.4625   -0.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    0.3654   -2.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621   -0.4353   -1.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -0.6650    1.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9169   -1.1503    0.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623   -0.0886    2.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360   -1.2480   -0.5548 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.9984   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    0.6616    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    1.5317   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    0.1712    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    0.6764   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369   -0.3934   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    0.0320   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    0.8375   -1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    0.8484    1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033   -0.1938    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -0.1486    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    1.9888    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -1.7240   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    1.1734    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363    2.2373    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478   -0.7587   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -2.7584   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4642   -2.4205    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    2.2019    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    2.1803   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -0.4863   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    1.0808   -2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    0.9661    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -0.0500    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    1.7402    2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    2.8496   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -2.0051   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    1.3947    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977    3.2580    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -3.7931   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439   -0.5063    3.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    0.8177    2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316   -3.1867    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -1.3364   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630   -1.5041    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  2  0  0  0  0
  4 17  2  0  0  0  0
  4 23  1  0  0  0  0
  5 18  1  0  0  0  0
  5 25  2  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 23  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03351

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CNC2=CC=CC3=NC=CC=C23)C=NC2=NC(N)=NC(N)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)

> <INCHI_KEY>
KMSATRJZEXNGDP-UHFFFAOYSA-N

> <FORMULA>
C18H17N7

> <MOLECULAR_WEIGHT>
331.3745

> <EXACT_MASS>
331.154543579

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.013517373704782456

> <JCHEM_AVERAGE_POLARIZABILITY>
35.56608466084717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-6-{[(quinolin-5-yl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.016113599

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.13682798597462

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.059939218637055

> <JCHEM_PKA_STRONGEST_BASIC>
5.117897383635714

> <JCHEM_POLAR_SURFACE_AREA>
115.63

> <JCHEM_REFRACTIVITY>
101.6456

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$