
 CHEMBL63532

109113  0  0  0  0  0  0  0  0999 V2000
    7.1702   -7.5443    3.7821 C   0  0  0  0  0
    6.1514   -7.0534    4.8136 C   0  0  0  0  0
    4.9606   -6.3226    4.1769 C   0  0  0  0  0
    5.4542   -5.1890    3.2775 C   0  0  0  0  0
    6.4031   -5.7639    2.2197 C   0  0  0  0  0
    7.6218   -6.4272    2.8358 C   0  0  0  0  0
    6.6392   -4.5570    1.3236 C   0  0  0  0  0
    5.2322   -3.9296    1.2366 C   0  0  0  0  0
    4.5145   -4.4473    2.4336 N   0  0  0  0  0
    3.1817   -4.2568    2.7658 C   0  0  0  0  0
    2.7869   -4.4959    3.9123 O   0  0  0  0  0
    2.1822   -3.7245    1.6887 C   0  0  0  0  0
    2.0159   -4.6575    0.4758 C   0  0  0  0  0
    1.2371   -5.9051    0.7912 C   0  0  0  0  0
    1.4117   -7.0677    0.0291 C   0  0  0  0  0
    0.6734   -8.2154    0.3154 C   0  0  0  0  0
   -0.2483   -8.2080    1.3581 C   0  0  0  0  0
   -0.4377   -7.0495    2.1089 C   0  0  0  0  0
    0.2950   -5.8868    1.8237 C   0  0  0  0  0
    0.0649   -4.6546    2.6542 C   0  0  0  0  0
    0.8384   -3.4709    2.2808 N   0  0  0  0  0
    0.5464   -2.1908    2.7565 C   0  0  0  0  0
    1.3704   -1.2783    2.6413 O   0  0  0  0  0
   -0.8795   -1.8975    3.3257 C   0  0  0  0  0
   -1.1855   -2.5682    4.6808 C   0  0  0  0  0
   -2.6637   -2.8605    4.8245 C   0  0  0  0  0
   -3.3982   -3.8914    4.2668 C   0  0  0  0  0
   -4.7799   -3.8261    4.6092 C   0  0  0  0  0
   -5.0544   -2.7586    5.4319 C   0  0  0  0  0
   -3.6565   -1.8374    5.7769 S   0  0  0  0  0
   -1.0673   -0.4420    3.4847 N   0  0  0  0  0
   -1.6709    0.4708    2.6797 C   0  0  0  0  0
   -1.6807    1.6488    3.0364 O   0  0  0  0  0
   -2.2688    0.0153    1.3650 C   0  0  0  0  0
   -3.3268    0.9976    0.8604 C   0  0  0  0  0
   -3.8539    0.5908   -0.5144 C   0  0  0  0  0
   -4.9770    1.5179   -0.9757 C   0  0  0  0  0
   -5.4121    1.0890   -2.2971 N   0  0  0  0  0
   -6.6185    0.7300   -2.5186 C   0  0  0  0  0
   -7.6898    0.6619   -1.7015 N   0  0  0  0  0
   -6.9665    0.3199   -3.7573 N   0  0  0  0  0
    5.3431   -2.3950    1.1755 C   0  0  0  0  0
    5.6432   -1.8119    0.1372 O   0  0  0  0  0
    5.1483   -1.7471    2.3685 N   0  0  0  0  0
    5.1414   -0.2863    2.4800 C   0  0  0  0  0
    4.3820    0.1130    3.7470 C   0  0  0  0  0
    4.2014    1.6240    3.9156 C   0  0  0  0  0
    3.1956    1.9615    5.0172 C   0  0  0  0  0
    3.5930    1.3555    6.2843 N   0  0  0  0  0
    4.3796    1.9665    7.0817 C   0  0  0  0  0
    4.9791    3.1713    6.9754 N   0  0  0  0  0
    4.7443    1.3740    8.2391 N   0  0  0  0  0
    6.5812    0.2296    2.5170 C   0  0  0  0  0
    7.5488   -0.3337    3.0068 O   0  0  0  0  0
    6.7117    1.4594    1.9711 O   0  0  0  0  0
    6.7200   -8.3560    3.1967 H   0  0  0  0  0
    8.0404   -7.9691    4.2949 H   0  0  0  0  0
    6.6550   -6.3741    5.5134 H   0  0  0  0  0
    5.7875   -7.9015    5.4045 H   0  0  0  0  0
    4.3341   -5.9341    4.9864 H   0  0  0  0  0
    4.3482   -7.0300    3.6048 H   0  0  0  0  0
    5.9743   -4.4438    3.8958 H   0  0  0  0  0
    5.8668   -6.5214    1.6257 H   0  0  0  0  0
    8.2614   -6.8474    2.0508 H   0  0  0  0  0
    8.2224   -5.6946    3.3873 H   0  0  0  0  0
    7.3678   -3.8690    1.7689 H   0  0  0  0  0
    7.0125   -4.8464    0.3353 H   0  0  0  0  0
    4.7326   -4.2657    0.3313 H   0  0  0  0  0
    2.5888   -2.7731    1.3300 H   0  0  0  0  0
    2.9710   -4.9568    0.0498 H   0  0  0  0  0
    1.4693   -4.1207   -0.3107 H   0  0  0  0  0
    2.1257   -7.0874   -0.7911 H   0  0  0  0  0
    0.8177   -9.1160   -0.2755 H   0  0  0  0  0
   -0.8205   -9.1034    1.5859 H   0  0  0  0  0
   -1.1589   -7.0585    2.9234 H   0  0  0  0  0
   -0.9943   -4.4048    2.5913 H   0  0  0  0  0
    0.3169   -4.9030    3.6896 H   0  0  0  0  0
   -1.5752   -2.2474    2.5586 H   0  0  0  0  0
   -0.8448   -1.9288    5.5065 H   0  0  0  0  0
   -0.6449   -3.5037    4.8240 H   0  0  0  0  0
   -2.9811   -4.6613    3.6313 H   0  0  0  0  0
   -5.5329   -4.5283    4.2716 H   0  0  0  0  0
   -6.0107   -2.4729    5.8484 H   0  0  0  0  0
   -0.5729    0.0015    4.2516 H   0  0  0  0  0
   -2.7346   -0.9667    1.4715 H   0  0  0  0  0
   -1.4476   -0.0616    0.6433 H   0  0  0  0  0
   -2.9155    2.0129    0.8077 H   0  0  0  0  0
   -4.1543    1.0305    1.5809 H   0  0  0  0  0
   -4.2234   -0.4418   -0.4823 H   0  0  0  0  0
   -3.0348    0.6107   -1.2442 H   0  0  0  0  0
   -4.6033    2.5456   -1.0499 H   0  0  0  0  0
   -5.7719    1.5261   -0.2248 H   0  0  0  0  0
   -7.6013    1.1853   -0.8412 H   0  0  0  0  0
   -8.5479    0.9082   -2.1814 H   0  0  0  0  0
   -6.1321    0.2300   -4.3293 H   0  0  0  0  0
   -7.4799   -0.5524   -3.7398 H   0  0  0  0  0
    5.1227   -2.2957    3.2208 H   0  0  0  0  0
    4.6494    0.1078    1.5829 H   0  0  0  0  0
    4.8997   -0.2922    4.6260 H   0  0  0  0  0
    3.3955   -0.3631    3.7306 H   0  0  0  0  0
    3.8502    2.0648    2.9750 H   0  0  0  0  0
    5.1678    2.0850    4.1494 H   0  0  0  0  0
    2.2106    1.5640    4.7452 H   0  0  0  0  0
    3.0646    3.0464    5.0955 H   0  0  0  0  0
    4.5874    3.7731    6.2633 H   0  0  0  0  0
    5.0254    3.6509    7.8671 H   0  0  0  0  0
    4.4197    0.4113    8.2423 H   0  0  0  0  0
    5.7449    1.4112    8.3889 H   0  0  0  0  0
    7.6687    1.6553    2.0539 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 56  1  0  0  0
  1 57  1  0  0  0
  2  3  1  0  0  0
  2 58  1  0  0  0
  2 59  1  0  0  0
  3  4  1  0  0  0
  3 60  1  0  0  0
  3 61  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 62  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 63  1  0  0  0
  6 64  1  0  0  0
  6 65  1  0  0  0
  7  8  1  0  0  0
  7 66  1  0  0  0
  7 67  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 68  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 12 69  1  0  0  0
 13 14  1  0  0  0
 13 70  1  0  0  0
 13 71  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 72  1  0  0  0
 16 17  2  0  0  0
 16 73  1  0  0  0
 17 18  1  0  0  0
 17 74  1  0  0  0
 18 19  2  0  0  0
 18 75  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 76  1  0  0  0
 20 77  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 31  1  0  0  0
 24 25  1  0  0  0
 24 78  1  0  0  0
 25 26  1  0  0  0
 25 79  1  0  0  0
 25 80  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 81  1  0  0  0
 28 29  2  0  0  0
 28 82  1  0  0  0
 29 30  1  0  0  0
 29 83  1  0  0  0
 31 32  1  0  0  0
 31 84  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34 85  1  0  0  0
 34 86  1  0  0  0
 35 36  1  0  0  0
 35 87  1  0  0  0
 35 88  1  0  0  0
 36 37  1  0  0  0
 36 89  1  0  0  0
 36 90  1  0  0  0
 37 38  1  0  0  0
 37 91  1  0  0  0
 37 92  1  0  0  0
 38 39  2  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 40 93  1  0  0  0
 40 94  1  0  0  0
 41 95  1  0  0  0
 41 96  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44 97  1  0  0  0
 45 53  1  0  0  0
 45 46  1  0  0  0
 45 98  1  0  0  0
 46 47  1  0  0  0
 46 99  1  0  0  0
 46100  1  0  0  0
 47 48  1  0  0  0
 47101  1  0  0  0
 47102  1  0  0  0
 48 49  1  0  0  0
 48103  1  0  0  0
 48104  1  0  0  0
 49 50  2  0  0  0
 50 52  1  0  0  0
 50 51  1  0  0  0
 51105  1  0  0  0
 51106  1  0  0  0
 52107  1  0  0  0
 52108  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55109  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL63532

>  <PubChem CID>
44306259

>  <Formula>
C38H54N10O6S

>  <Molecular Weight>
778.974000

>  <IUPAC Name>
5-(diaminomethylideneamino)-2-[[1-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-3-thiophen-2-ylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]pentanoic acid

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CC5=CC=CS5)NC(=O)CCCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CC5=CC=CS5)NC(=O)CCCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C38H54N10O6S/c39-37(40)43-16-6-5-15-32(49)45-28(21-26-12-8-18-55-26)34(51)47-22-25-11-2-1-9-23(25)19-31(47)35(52)48-29-14-4-3-10-24(29)20-30(48)33(50)46-27(36(53)54)13-7-17-44-38(41)42/h1-2,8-9,11-12,18,24,27-31H,3-7,10,13-17,19-22H2,(H,45,49)(H,46,50)(H,53,54)(H4,39,40,43)(H4,41,42,44)

>  <InChI Key>
UYKQLYDXQDCNTJ-UHFFFAOYSA-N

