
 benzazepine derivative, 16

 61 64  0  0  0  0  0  0  0  0999 V2000
    0.0158  -15.1587   -1.2167 C   0  0  0  0  0
   -1.1843  -16.0587   -1.1571 C   0  0  0  0  0
   -0.9923  -17.4518   -1.1569 C   0  0  0  0  0
   -2.0754  -18.3299   -1.0555 C   0  0  0  0  0
   -3.3717  -17.8339   -0.9649 C   0  0  0  0  0
   -3.5840  -16.4573   -0.9766 C   0  0  0  0  0
   -2.4999  -15.5689   -1.0814 C   0  0  0  0  0
   -2.8333  -14.1242   -1.0002 C   0  0  0  0  0
   -3.5504  -13.7724   -0.0698 O   0  0  0  0  0
   -2.3686  -13.3387   -2.0399 N   0  0  0  0  0
   -2.6763  -11.9691   -2.2309 C   0  0  0  0  0
   -3.2469  -11.1744   -1.2358 C   0  0  0  0  0
   -3.6712   -9.8748   -1.5178 C   0  0  0  0  0
   -3.5756   -9.3608   -2.8074 C   0  0  0  0  0
   -2.8846  -10.1004   -3.7746 C   0  0  0  0  0
   -2.4319  -11.3960   -3.4851 C   0  0  0  0  0
   -4.2122   -8.0645   -3.1878 C   0  0  0  0  0
   -3.5733   -7.3370   -3.9534 O   0  0  0  0  0
   -5.4819   -7.7145   -2.6802 N   0  0  0  0  0
   -6.0724   -6.4412   -3.0819 C   0  0  0  0  0
   -6.0530   -5.4076   -1.9692 C   0  0  0  0  0
   -6.9538   -5.7744   -0.7891 C   0  0  0  0  0
   -6.5415   -7.0236    0.0322 C   0  0  0  0  0
   -6.8885   -8.3013   -0.7490 C   0  0  0  0  0
   -6.3857   -8.6142   -2.0370 C   0  0  0  0  0
   -6.8163   -9.8004   -2.6766 C   0  0  0  0  0
   -7.6563  -10.7031   -2.0201 C   0  0  0  0  0
   -8.1035  -10.4291   -0.7339 C   0  0  0  0  0
   -7.7377   -9.2359   -0.1138 C   0  0  0  0  0
   -6.4518  -10.1527   -4.3347 Cl  0  0  0  0  0
   -5.1575   -7.0182    0.5793 N   0  0  0  0  0
   -4.8083   -5.7455    1.2269 C   0  0  0  0  0
   -4.9613   -8.0819    1.5789 C   0  0  0  0  0
    0.9287  -15.7001   -0.9454 H   0  0  0  0  0
   -0.0804  -14.3285   -0.5104 H   0  0  0  0  0
    0.1451  -14.7670   -2.2300 H   0  0  0  0  0
    0.0127  -17.8679   -1.2073 H   0  0  0  0  0
   -1.9037  -19.4034   -1.0297 H   0  0  0  0  0
   -4.2146  -18.5136   -0.8686 H   0  0  0  0  0
   -4.5973  -16.0694   -0.8842 H   0  0  0  0  0
   -1.9266  -13.8132   -2.8174 H   0  0  0  0  0
   -3.3986  -11.5413   -0.2258 H   0  0  0  0  0
   -4.1132   -9.2842   -0.7277 H   0  0  0  0  0
   -2.7440   -9.6870   -4.7713 H   0  0  0  0  0
   -1.9409  -11.9622   -4.2720 H   0  0  0  0  0
   -5.5302   -6.0352   -3.9431 H   0  0  0  0  0
   -7.0992   -6.6160   -3.4307 H   0  0  0  0  0
   -6.4104   -4.4550   -2.3802 H   0  0  0  0  0
   -5.0225   -5.2377   -1.6426 H   0  0  0  0  0
   -7.9815   -5.9079   -1.1559 H   0  0  0  0  0
   -7.0029   -4.9070   -0.1180 H   0  0  0  0  0
   -7.2168   -6.9925    0.9014 H   0  0  0  0  0
   -7.9748  -11.6174   -2.5143 H   0  0  0  0  0
   -8.7490  -11.1368   -0.2192 H   0  0  0  0  0
   -8.1113   -9.0419    0.8908 H   0  0  0  0  0
   -4.8090   -4.9064    0.5270 H   0  0  0  0  0
   -3.7882   -5.7867    1.6270 H   0  0  0  0  0
   -5.4889   -5.5061    2.0523 H   0  0  0  0  0
   -5.1777   -9.0765    1.1815 H   0  0  0  0  0
   -5.5842   -7.9314    2.4679 H   0  0  0  0  0
   -3.9117   -8.1090    1.8961 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 31  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
benzazepine derivative, 16

>  <PubChem CID>
44520889

>  <Formula>
C27H28ClN3O2

>  <Molecular Weight>
461.990000

>  <IUPAC Name>
N-[4-[9-chloro-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=C3C(=CC=C4)Cl)N(C)C

>  <Isomeric SMILES>
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=C3C(=CC=C4)Cl)N(C)C

>  <InChI Std. ID>
InChI=1S/C27H28ClN3O2/c1-18-8-4-5-9-21(18)26(32)29-20-15-13-19(14-16-20)27(33)31-17-7-12-24(30(2)3)22-10-6-11-23(28)25(22)31/h4-6,8-11,13-16,24H,7,12,17H2,1-3H3,(H,29,32)

>  <InChI Key>
AGEXZVIELPYYMU-UHFFFAOYSA-N

