3D structure for 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID (DB07295)

447695
  -OEChem-10051720593D

39 41  0     0  0  0  0  0  0999 V2000
   -3.5199    2.5208   -1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -0.8955   -2.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -0.7322    2.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -2.7351   -3.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.8577    0.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -2.4657   -1.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -0.2640   -0.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -0.5246    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    0.1009    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554   -0.2015    1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.8117   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -1.4351    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.0199   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -1.1206    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    0.4239    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -1.7326    2.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    0.5347    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    1.6319   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    2.0469   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -1.0496   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986    1.3344    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    1.5803    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    3.0923   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006    2.8591    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383   -0.7891    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135   -2.1537   -1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -1.9682    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    1.1978   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -1.3695    3.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774    0.2064    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -2.4472    3.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    2.2664   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1759    1.8081    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    1.4294    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    4.0859   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037    3.6723    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    2.6166   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -1.6266    2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -3.4838   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 37  1  0  0  0  0
  2 20  2  0  0  0  0
  3 25  1  0  0  0  0
  3 38  1  0  0  0  0
  4 26  1  0  0  0  0
  4 39  1  0  0  0  0
  5 25  2  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  2  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 21  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  1  0  0  0  0
 20 26  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07295

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C(=O)N(C1=CC=CC=C1C(O)=O)C1=CC=CC2=CC=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)

> <INCHI_KEY>
IGOULVZYQKJJKC-UHFFFAOYSA-N

> <FORMULA>
C19H13NO6

> <MOLECULAR_WEIGHT>
351.3096

> <EXACT_MASS>
351.074287153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0016788869402298

> <JCHEM_AVERAGE_POLARIZABILITY>
33.07302409422822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-carboxy-N-(7-hydroxynaphthalen-1-yl)formamido]benzoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.0360691886666675

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4839082762652476

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3586188937795205

> <JCHEM_PKA_STRONGEST_BASIC>
-5.501330066394303

> <JCHEM_POLAR_SURFACE_AREA>
115.14000000000001

> <JCHEM_REFRACTIVITY>
91.29670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-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 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID (DB07295)

Structure for 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID (DB07295)