9869737
  -OEChem-03112011453D

 65 69  0     0  0  0  0  0  0999 V2000
    0.5454   -0.1892    1.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152   -0.1049    0.3904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6825    0.3072   -1.6977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    1.8979    0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    1.8103    0.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914   -0.4227   -0.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393    0.1361    0.6009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -4.8539   -0.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1230   -0.4735    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501   -0.2014   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0375    0.3951   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2750    0.6659   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8397   -0.9400    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960   -0.5313    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594    0.8140    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -1.5063    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.1922    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -1.1282    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    0.2210    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    0.6157    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.5381   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    2.4960   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    1.8659    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    3.7890   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334    3.8215   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    4.4518   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.4881   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    0.4452    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -1.7226   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -2.6508   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -2.1649    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6314   -1.1811    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -2.2835   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -3.9365    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969   -3.1996   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -4.4605   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4016   -0.3271    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2876   -1.5331    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294    0.1462   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4053   -1.2434   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9948    1.4403    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0738    0.0625   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0174    0.5311   -2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1245    1.7277   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9615   -1.9989    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1131   -0.8440    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2711    0.9416   -2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105    1.5841    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -2.5602    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    2.2505    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -1.9009    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118    2.4538   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    0.8982    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    4.3467   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    5.4597   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    2.4057    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750    3.8858   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    5.4498   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727    4.6893    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259   -3.2031    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6543   -1.4316    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -1.2943   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -4.2995    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -2.9354   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -5.2114   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 47  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 52  1  0  0  0  0
  5 22  1  0  0  0  0
  5 28  1  0  0  0  0
  5 56  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  2  0  0  0  0
  7 28  2  0  0  0  0
  7 32  1  0  0  0  0
  8 34  1  0  0  0  0
  8 36  2  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  2  0  0  0  0
 16 49  1  0  0  0  0
 17 19  2  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  2  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 35  2  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 36  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00025

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(NC2=NC(=CC=N2)C2=CC=CN=C2)C=C(NC(=O)C2=CC=C(CN3CCNCC3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)

> <INCHI_KEY>
BQQYXPHRXIZMDM-UHFFFAOYSA-N

> <FORMULA>
C28H29N7O

> <MOLECULAR_WEIGHT>
479.5762

> <EXACT_MASS>
479.243358585

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9967645716395173

> <JCHEM_AVERAGE_POLARIZABILITY>
53.392003000431345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.994625117666667

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.329124110790907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.692183031546337

> <JCHEM_PKA_STRONGEST_BASIC>
9.226368882441829

> <JCHEM_POLAR_SURFACE_AREA>
95.07000000000001

> <JCHEM_REFRACTIVITY>
143.63459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$