60700
  -OEChem-10051719283D

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    1.0072    1.3653   -0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879   -1.4264    0.7170 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3520    0.0593    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -0.1644   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -2.1915   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -1.2631   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -1.0399   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    0.1494   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    0.6400    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -2.1727   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470    1.5847   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863   -1.8657   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527    0.2392    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193   -0.9975   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    0.2504   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533    1.4134   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504    0.3591   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    2.5146   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -0.8462   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023    2.6377    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    1.6004   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    2.7390   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292   -0.4645    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -2.6424    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356   -2.6883   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   -2.9153    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0475   -1.9342   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0571    1.9727   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9337   -1.5784   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142   -0.5673   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    3.5462    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01030

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1

> <INCHI_KEY>
UCFGDBYHRUNTLO-QHCPKHFHSA-N

> <FORMULA>
C23H23N3O5

> <MOLECULAR_WEIGHT>
421.4458

> <EXACT_MASS>
421.163770861

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8007295505894152

> <JCHEM_AVERAGE_POLARIZABILITY>
44.85931866430258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
-0.3270596278600781

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.715282344819846

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996184382296421

> <JCHEM_PKA_STRONGEST_BASIC>
9.745800864472388

> <JCHEM_POLAR_SURFACE_AREA>
103.19999999999999

> <JCHEM_REFRACTIVITY>
115.0161

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$