5440
  -OEChem-10051719133D

 56 59  0     0  0  0  0  0  0999 V2000
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    2.4276   -1.6217    0.6693 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261   -1.6872   -0.9437 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7825   -2.8071   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521   -0.4070    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.5309    0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005   -2.9024   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702   -0.5019   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -0.3823    1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -0.2624    2.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742   -1.7782   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    1.1072    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -1.1100    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982    1.2072   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -1.2296   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    2.2616    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842   -2.0223    1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    2.4020   -2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    3.4482   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -2.2353   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    3.5175   -1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014   -3.0168    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383   -3.1253   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    4.2509    1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    3.8046    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -2.7862   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   -3.7132    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    0.4777    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -0.2255   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -1.4189   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -2.4648    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151   -3.7727   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -3.0774    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -0.5225    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111    0.4033   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -0.5264    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523    0.5732    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -1.1696    2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    0.5450    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554   -0.8890   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029   -1.8773   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318   -2.6386   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    2.2661    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -1.9689    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    2.4760   -3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176   -2.3350   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    4.4283   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5440    4.6073   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    3.5195    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00372

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCSC1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3

> <INCHI_KEY>
XCTYLCDETUVOIP-UHFFFAOYSA-N

> <FORMULA>
C22H29N3S2

> <MOLECULAR_WEIGHT>
399.616

> <EXACT_MASS>
399.180289323

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9081476589802168

> <JCHEM_AVERAGE_POLARIZABILITY>
46.526308734000295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.659322273666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.9950030848398965

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
122.55830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$