169371
  -OEChem-10051721293D

 52 54  0     1  0  0  0  0  0999 V2000
    7.8630    2.0965   -1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    1.4656    2.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594    1.7765   -2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641   -3.5822   -0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2014   -2.6223    0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    0.9110   -0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    0.0053    0.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646    0.3860    0.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094   -2.1221   -0.2960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6206   -1.3250   -0.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2032    0.9681   -0.4238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6028    2.4380    0.5036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7612   -0.5196   -1.3412 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296    1.1239   -0.0603 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8969   -0.1305    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7853   -1.3406   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720    1.1029    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.8154    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710    1.6765   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.2765    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -0.3952    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    0.4275    1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    0.9340   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    0.1580    1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    0.6645   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5497   -2.5556   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -0.6453    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983    0.1470    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751   -1.8848    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3881   -1.1133   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9555    1.1408    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4660   -0.2775   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081    1.9161    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -0.4295    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594    0.1221    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342   -1.6326   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739   -1.0750   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    0.5311   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933    0.3881    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -1.3079    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    0.3258    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    1.2634   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944    0.1129   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189   -0.1398    2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    0.7672   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -2.7353    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    2.4691   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9730   -4.3659   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3174    3.1534    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898    2.5175    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4306    0.2366   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0039   -1.4463   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 47  1  0  0  0  0
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 29 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08878

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=N2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1

> <INCHI_KEY>
TVZGACDUOSZQKY-LBPRGKRZSA-N

> <FORMULA>
C19H20N8O5

> <MOLECULAR_WEIGHT>
440.4127

> <EXACT_MASS>
440.15566579

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9987035007221365

> <JCHEM_AVERAGE_POLARIZABILITY>
44.13906951989692

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.950827550097597

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.1751177833962565

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.383144039359025

> <JCHEM_PKA_STRONGEST_BASIC>
2.2499676636976282

> <JCHEM_POLAR_SURFACE_AREA>
219.33000000000004

> <JCHEM_REFRACTIVITY>
114.97599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$