447476
  -OEChem-10051720103D

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   -6.9761    0.7471   -0.8363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    0.7660    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    0.5404   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -0.6426    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    1.2091    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.4196   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.3023    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137    0.6379   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    0.7539    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -1.7377    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -0.4498   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    2.5688    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -1.6183    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -0.1699   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    2.1128    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682    3.0202    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699   -0.3574   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -0.7622    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -0.4641   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -1.6516    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376   -1.3535   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914   -1.9473   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3430   -1.1774    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7262   -2.6474    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    3.2995    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193   -2.4801    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    2.4831    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    4.0780    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3099   -2.1142    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368   -1.5841   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9889    0.6198   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB03159

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=[NH2+])C1=CC=C2NC(=CC2=C1)C1=CC=CC(=C1[O-])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)

> <INCHI_KEY>
GAVRMVQHHVMXFD-UHFFFAOYSA-N

> <FORMULA>
C21H17N3O

> <MOLECULAR_WEIGHT>
327.3792

> <EXACT_MASS>
327.137162181

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9955864647693974

> <JCHEM_AVERAGE_POLARIZABILITY>
37.20218848648134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-[1,1'-biphenyl]-2-olate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
3.491426956448619

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.041293586534481

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359378376892886

> <JCHEM_PKA_STRONGEST_BASIC>
11.219765955989885

> <JCHEM_POLAR_SURFACE_AREA>
90.46000000000001

> <JCHEM_REFRACTIVITY>
122.29810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$