3710
  -OEChem-10051720053D

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    0.3220    3.7353   -1.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7565    4.9880    0.7432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    1.7105    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2423    0.4979    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    1.5567   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -0.2520   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    2.9188    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    0.0551    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -1.6665   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    2.5029   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   -1.2379    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -0.9508   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -2.0838   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    3.8965    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727   -0.2338    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729   -2.3032   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -0.6875    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685   -1.3079    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409   -0.8814    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -2.9507    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081   -0.2894    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0753   -2.2397    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462   -0.9218   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488   -0.9466   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2355    2.6399    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    0.7242    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0240    2.3545    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -3.0837   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3889   -2.8801   -0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -0.2921    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    0.1373   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -2.1435    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163   -1.7573   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0307    0.5086   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    0.1472    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6705    5.1037    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4198   -0.4079   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02936

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CC(N)=O)C2=C(C=CC(OCCCC(O)=O)=C2)N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)

> <INCHI_KEY>
STENXUCYNKOBHJ-UHFFFAOYSA-N

> <FORMULA>
C22H24N2O4

> <MOLECULAR_WEIGHT>
380.437

> <EXACT_MASS>
380.173607266

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9986365591830009

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70284468543293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[1-benzyl-3-(carbamoylmethyl)-2-methyl-1H-indol-5-yl]oxy}butanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.896509974666666

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.24815262291658

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.135229013402858

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5315865287951524

> <JCHEM_POLAR_SURFACE_AREA>
94.55000000000001

> <JCHEM_REFRACTIVITY>
106.93549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$