Mrv0541 02231217582D          

 57 65  0  0  1  0            999 V2000
    9.0528    0.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    0.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2480   -2.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -3.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3008    3.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    0.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -2.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432   -1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8152    2.5605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6315    1.7562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0755    1.4090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.1449    1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9614    2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797    1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9690    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5921    3.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2474   -0.9794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7654   -1.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2723    0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372   -2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -2.8187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8692   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -1.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047   -2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9156   -2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -3.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0589    1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -2.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3705   -3.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9734   -3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5112   -3.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 36  1  0  0  0  0
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 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04877

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H](CC)[C@]3([H])N(C1)CCC1=C(NC4=CC(=C(OC)C=C14)[C@@]1([H])C[C@]4([H])C(C(=O)OC)[C@@]([H])(CC5=C1NC1=CC=CC=C51)N(C)C\C4=C\C)[C@@]3(C2)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24-,28-,31+,35+,37?,40-,43+/m0/s1

> <INCHI_KEY>
VCMIRXRRQJNZJT-XRMSBCOFSA-N

> <FORMULA>
C43H52N4O5

> <MOLECULAR_WEIGHT>
704.8968

> <EXACT_MASS>
704.393770794

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7520945833515902

> <JCHEM_AVERAGE_POLARIZABILITY>
44.3640709767837

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
6.20619741

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.779474717636713

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.555075374646346

> <JCHEM_PKA_STRONGEST_BASIC>
8.525647764336558

> <JCHEM_POLAR_SURFACE_AREA>
99.89000000000001

> <JCHEM_REFRACTIVITY>
203.68439999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04877

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Voacamine

> <SYNONYMS>
Methyl 12-methoxy-13-(17-methoxy-17-oxovobasan-3alpha-yl)ibogamine-18-carboxylate; Voacanginine; Vocamine

$$$$