Mrv0541 08301319052D          

 54 62  0  0  0  0            999 V2000
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   12.7838   -0.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0694    1.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4984   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838   -2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919   -3.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3550   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128   -0.8670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2128   -2.5171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9273   -2.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273   -1.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6418   -0.8670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6418   -2.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3562   -2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3562   -1.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838    3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128    3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128    1.3869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9273    1.7994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550    3.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3307   -1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8003   -0.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6253   -0.1526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6253    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6295    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9890   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8326    1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6418   -3.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273   -0.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8801    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3091   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1657    1.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5946   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
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  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01136

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(O)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31

> <INCHI_IDENTIFIER>
InChI=1S/C38H41N3O11S/c1-15-8-19-9-21-36(46)41-22-12-49-37(47)38(20-11-24(44)23(43)10-18(20)6-7-39-38)13-53-35(29(41)28(40(21)4)25(19)30(45)31(15)48-5)27-26(22)34-33(50-14-51-34)16(2)32(27)52-17(3)42/h8,10-11,21-22,28-29,35-36,39,43-46H,6-7,9,12-14H2,1-5H3/t21-,22-,28+,29+,35+,36-,38+/m0/s1

> <INCHI_KEY>
SEGZXEPQDIKMHQ-BUURXMNCSA-N

> <FORMULA>
C38H41N3O11S

> <MOLECULAR_WEIGHT>
747.811

> <EXACT_MASS>
747.246179859

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6011497693762631

> <JCHEM_AVERAGE_POLARIZABILITY>
76.09757982040313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,11S,12S,14R,26R)-5,6',7',12-tetrahydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
4.0480168093333315

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.666628356594043

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.067100037004664

> <JCHEM_PKA_STRONGEST_BASIC>
7.193230026473173

> <JCHEM_POLAR_SURFACE_AREA>
179.72

> <JCHEM_REFRACTIVITY>
192.4387

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01136

> <NAME>
Trabectedin metabolite 16c

> <UNII>
FH953C3STD

$$$$