6450479
  -OEChem-05092413022D

 63 65  0     0  0  0  0  0  0999 V2000
   13.8391    4.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5089    5.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9730    6.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750    3.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068    1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    6.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    4.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    5.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    6.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    5.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    6.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    6.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    4.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    6.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    7.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    4.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    5.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    6.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578    5.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    4.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    8.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    7.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    9.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    8.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    9.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070    4.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2410    5.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9730    5.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750    4.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    3.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    3.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513    3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    3.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    6.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    4.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197    6.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3828    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495    5.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    4.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    8.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    7.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196    9.9511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    8.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   10.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070    4.1661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2410    5.9061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760    5.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720    4.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  1 62  1  0  0  0  0
  2 35  1  0  0  0  0
  2 63  1  0  0  0  0
  3 34  2  0  0  0  0
  4 35  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 30  2  0  0  0  0
 28 56  1  0  0  0  0
 29 31  2  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 60  1  0  0  0  0
 33 35  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6450479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAABAAAAAAB0AAAHgAACAAADAjBmgQ/+JMIEgCoAzb3bACCgCkxEiAJ2CA4dNiIZOLA2ZGUMAhogALI2acQgMAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;fumaric acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioic acid;N,N-dimethyl-3-(6-phenyl-11-pyrido[2,3-b][1,4]benzodiazepinyl)-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioic acid;<I>N</I>,<I>N</I>-dimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioic acid;N,N-dimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioic acid;N,N-dimethyl-3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-[3-(6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)propyl]amine;fumaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N4.C4H4O4/c1-26(2)16-9-17-27-21-14-7-6-12-19(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27;5-3(6)1-2-4(7)8/h3-8,10-15H,9,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
USQAILMOWHOBTK-WLHGVMLRSA-N

> <PUBCHEM_EXACT_MASS>
472.21105539

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
472.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCCN1C2=CC=CC=C2C(=NC3=C1N=CC=C3)C4=CC=CC=C4.C(=CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCCN1C2=CC=CC=C2C(=NC3=C1N=CC=C3)C4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.21105539

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  17  8
13  18  8
14  16  8
16  22  8
17  20  8
18  21  8
19  27  8
19  28  8
20  21  8
22  25  8
25  26  8
27  29  8
28  30  8
29  31  8
30  31  8
8  14  8
8  26  8

$$$$