68854973
  -OEChem-05042406492D

 73 77  0     0  0  0  0  0  0999 V2000
    2.0000   -5.4948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -5.3985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421    1.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421   -3.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    5.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -6.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421    4.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    0.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421   -1.6797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -3.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    3.5165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -6.0231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421   -2.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421   -2.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -1.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -2.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5692   -4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -3.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014   -5.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -2.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    4.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    6.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066   -4.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -5.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3421    6.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    5.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -6.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -6.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -6.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -5.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5321   -1.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171   -0.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171    0.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595   -1.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498   -1.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    1.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672    0.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -0.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9621   -1.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3171    2.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3171    3.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511   -1.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -4.7889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161   -4.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7221    3.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -4.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -0.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -3.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -4.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8791    6.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6521    7.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8052    7.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    7.1515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392    6.9245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661    6.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982    5.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2451    5.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0182    6.1515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -7.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -7.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 38  1  0  0  0  0
  2 41  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  1  0  0  0  0
  6 34  1  0  0  0  0
  7 31  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 51  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 10 25  1  0  0  0  0
 11 21  1  0  0  0  0
 11 31  1  0  0  0  0
 11 57  1  0  0  0  0
 12 28  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  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 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 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 29  1  0  0  0  0
 26 58  1  0  0  0  0
 27 30  1  0  0  0  0
 27 59  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  2  0  0  0  0
 33 62  1  0  0  0  0
 34 38  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 72  1  0  0  0  0
 40 41  2  0  0  0  0
 40 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68854973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
945

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABEAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgYUAAAADG7B3iQyzfPcFAitA6VyXgCDgKAnLzBo2Lm+btsIZvrh17OcMYhm1hnoyce8iYCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl N-[2-[4-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2-carbonyl]amino]-1-piperidyl]-2-oxo-ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[4-[[[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-indolyl]-oxomethyl]amino]-1-piperidinyl]-2-oxoethyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl <I>N</I>-[2-[4-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate

> <PUBCHEM_IUPAC_NAME>
tert-butyl N-[2-[4-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indole-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl N-[2-[4-[[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]indol-2-yl]carbonylamino]piperidin-1-yl]-2-oxidanylidene-ethyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[4-[[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2-carbonyl]amino]piperidino]-2-keto-ethyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H32ClN5O5S/c1-29(2,3)39-28(38)31-16-26(36)34-12-10-19(11-13-34)32-27(37)22-14-18-6-4-5-7-21(18)35(22)17-20-15-23(40-33-20)24-8-9-25(30)41-24/h4-9,14-15,19H,10-13,16-17H2,1-3H3,(H,31,38)(H,32,37)

> <PUBCHEM_IUPAC_INCHIKEY>
IZXZBZOMIRIEBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
597.1812680

> <PUBCHEM_MOLECULAR_FORMULA>
C29H32ClN5O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
598.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)NCC(=O)N1CCC(CC1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)NCC(=O)N1CCC(CC1)NC(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
597.1812680

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  8
10  22  8
12  28  8
2  38  8
2  41  8
20  23  8
22  24  8
22  26  8
23  24  8
24  27  8
26  29  8
27  30  8
28  33  8
29  30  8
33  34  8
38  39  8
39  40  8
40  41  8
6  12  8
6  34  8

$$$$