70626021
  -OEChem-05072411532D

 77 78  0     0  0  0  0  0  0999 V2000
   11.2251    4.5602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    1.8533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   11.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776   11.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475   16.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776   15.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   10.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116   12.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   14.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116   17.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    1.3696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    1.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7791    2.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    4.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    2.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    1.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703    3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610    3.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610    4.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7791    4.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017    5.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4549    2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4549    4.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610    3.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9572    5.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    6.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1798    6.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4911    7.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4467    7.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   11.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456   11.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   16.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456   15.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   11.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116   11.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   15.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116   16.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219    2.4233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    2.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    0.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    3.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    2.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    0.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    0.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.6328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129    0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    2.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    1.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    2.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474    2.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    3.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    3.1495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    1.8815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477    5.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    2.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4117    5.5076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    6.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7722    7.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366    7.7113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5847    8.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   12.3181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456   10.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   16.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456   15.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   11.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3145   11.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   15.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3145   16.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
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  3 74  1  0  0  0  0
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  4 75  1  0  0  0  0
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  6 44  1  0  0  0  0
  6 77  1  0  0  0  0
  7 41  2  0  0  0  0
  8 42  2  0  0  0  0
  9 43  2  0  0  0  0
 10 44  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 22  2  0  0  0  0
 13 24  1  0  0  0  0
 14 23  1  0  0  0  0
 14 26  2  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 30  2  0  0  0  0
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 29 31  2  0  0  0  0
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 65  1  0  0  0  0
 33 35  2  0  0  0  0
 33 66  1  0  0  0  0
 34 36  2  0  0  0  0
 34 67  1  0  0  0  0
 35 36  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 37 38  2  0  0  0  0
 37 41  1  0  0  0  0
 37 70  1  0  0  0  0
 38 42  1  0  0  0  0
 38 71  1  0  0  0  0
 39 40  2  0  0  0  0
 39 43  1  0  0  0  0
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 40 44  1  0  0  0  0
 40 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70626021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vABEAAAAAAAAAAAAAAAAAAAAAAA8YIAABAAAAAABQAAAHgYACAAADArF2CSyyIMAAgioAyTyTACCEAAgBxAIiAA4ZtgIZKKBk5GQMABggACo2YcQgMAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-5-phenyl-3H-1,4-benzodiazepine;fumaric acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioic acid;7-chloro-2-[2-(4-methyl-1-piperazinyl)ethylthio]-5-phenyl-3H-1,4-benzodiazepine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioic acid;7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-5-phenyl-3<I>H</I>-1,4-benzodiazepine

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioic acid;7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-5-phenyl-3H-1,4-benzodiazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioic acid;7-chloranyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-5-phenyl-3H-1,4-benzodiazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-2-[2-(4-methylpiperazino)ethylthio]-5-phenyl-3H-1,4-benzodiazepine;fumaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25ClN4S.2C4H4O4/c1-26-9-11-27(12-10-26)13-14-28-21-16-24-22(17-5-3-2-4-6-17)19-15-18(23)7-8-20(19)25-21;2*5-3(6)1-2-4(7)8/h2-8,15H,9-14,16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
LBCATECHASTYBT-LVEZLNDCSA-N

> <PUBCHEM_EXACT_MASS>
644.1707629

> <PUBCHEM_MOLECULAR_FORMULA>
C30H33ClN4O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
645.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)CCSC2=NC3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)CCSC2=NC3=C(C(=NC2)C4=CC=CC=C4)C=C(C=C3)Cl.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
206

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
644.1707629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  25  8
24  28  8
25  29  8
27  32  8
27  33  8
28  30  8
29  31  8
30  31  8
32  34  8
33  35  8
34  36  8
35  36  8

$$$$