
 CHEMBL3315153

142146  0  0  0  0  0  0  0  0999 V2000
   12.7555   -1.2889   -2.5620 C   0  0  0  0  0
   12.5498   -1.7403   -1.1099 C   0  0  0  0  0
   13.9069   -1.6790   -0.3994 C   0  0  0  0  0
   11.4796   -0.8879   -0.3802 C   0  0  0  0  0
   10.0700   -1.0653   -0.9942 C   0  0  0  0  0
    9.7934   -0.9217   -2.1747 O   0  0  0  0  0
    9.1169   -1.3666   -0.0753 O   0  0  0  0  0
   11.3958   -1.2633    1.0484 N   0  0  0  0  0
   11.7640   -0.6658    2.2025 C   0  0  0  0  0
   11.7132   -1.4286    3.1861 O   0  0  0  0  0
   12.1311    0.8222    2.4568 C   0  0  0  0  0
   12.5290    1.7981    1.3488 C   0  0  0  0  0
   11.1075    2.6138    0.5298 S   0  0  0  0  0
   12.0499    3.5371   -1.0569 S   0  0  0  0  0
   11.9216    5.3860   -0.7731 C   0  0  0  0  0
   12.5006    5.8553    0.6150 C   0  0  0  0  0
   13.8416    6.6352    0.5294 C   0  0  0  0  0
   13.8616    7.8667    0.4111 O   0  0  0  0  0
   15.0551    6.0243    0.5103 N   0  0  0  0  0
   15.4129    4.6031    0.6048 C   0  0  0  0  0
   15.9074    4.2858    2.0411 C   0  0  0  0  0
   15.5991    3.2566    2.6393 O   0  0  0  0  0
   16.8788    5.1241    2.5590 N   0  0  0  0  0
   17.2827    5.0668    3.9909 C   0  0  0  0  0
   18.0397    3.7738    4.4225 C   0  0  0  0  0
   18.3325    3.5307    5.5906 O   0  0  0  0  0
   18.4308    2.9329    3.4004 N   0  0  0  0  0
   19.0160    1.6090    3.6784 C   0  0  0  0  0
   17.9273    0.4983    3.7474 C   0  0  0  0  0
   18.2020   -0.6997    3.7536 O   0  0  0  0  0
   16.6443    0.9516    3.9600 N   0  0  0  0  0
   15.5172    0.0528    4.2153 C   0  0  0  0  0
   14.4775    0.3523    3.1180 C   0  0  0  0  0
   14.7976    0.3085    1.9287 O   0  0  0  0  0
   13.1969    0.7153    3.4918 N   0  0  0  0  0
   15.0444    0.1730    5.6720 C   0  0  0  0  0
   16.1059   -0.3014    6.6461 C   0  0  0  0  0
   17.0528    0.6020    7.1553 C   0  0  0  0  0
   18.1158    0.1511    7.9383 C   0  0  0  0  0
   18.2173   -1.2126    8.2276 C   0  0  0  0  0
   17.2682   -2.1252    7.7546 C   0  0  0  0  0
   16.2173   -1.6657    6.9588 C   0  0  0  0  0
   19.3401   -1.6964    9.0259 N   0  0  0  0  0
   19.1496   -2.6977    9.7314 O   0  0  0  0  0
   20.4078   -1.0710    8.9542 O   0  0  0  0  0
   20.0978    1.3061    2.6328 C   0  0  0  0  0
   21.0545    0.1729    3.0187 C   0  0  0  0  0
   22.1684    0.0316    1.9795 C   0  0  0  0  0
   23.0293   -1.0978    2.3032 N   0  0  0  0  0
   16.0821    5.3403    4.9186 C   0  0  0  0  0
   16.4312    5.9009    6.2634 C   0  0  0  0  0
   16.5746    5.1810    7.4342 C   0  0  0  0  0
   16.9250    6.0432    8.4355 N   0  0  0  0  0
   16.9666    7.3305    7.9573 C   0  0  0  0  0
   17.2578    8.5258    8.6244 C   0  0  0  0  0
   17.2176    9.7072    7.8800 C   0  0  0  0  0
   16.9010    9.6901    6.5240 C   0  0  0  0  0
   16.6195    8.4838    5.8701 C   0  0  0  0  0
   16.6537    7.2759    6.5986 C   0  0  0  0  0
   16.5014    4.3149   -0.4456 C   0  0  0  0  0
   16.6126    2.8744   -0.8700 C   0  0  0  0  0
   15.7690    2.3566   -1.8616 C   0  0  0  0  0
   15.9067    1.0349   -2.2886 C   0  0  0  0  0
   16.8738    0.2121   -1.7170 C   0  0  0  0  0
   17.7126    0.7143   -0.7270 C   0  0  0  0  0
   17.5901    2.0422   -0.3155 C   0  0  0  0  0
   11.5989    6.8358    1.2623 N   0  0  0  0  0
   11.1798    6.9015    2.5568 C   0  0  0  0  0
   10.6627    7.9481    2.9535 O   0  0  0  0  0
   11.3880    5.6902    3.4794 C   0  0  0  0  0
   10.5195    5.8341    4.7281 C   0  0  0  0  0
   10.3366    4.5014    5.3805 C   0  0  0  0  0
    9.5952    3.6074    5.0089 O   0  0  0  0  0
   11.1550    4.3230    6.4341 O   0  0  0  0  0
   12.8298    5.6118    3.8198 N   0  0  0  0  0
   12.6560    6.0141   -1.9754 C   0  0  0  0  0
   10.4183    5.7179   -0.9378 C   0  0  0  0  0
   11.9062   -1.5642   -3.1923 H   0  0  0  0  0
   13.6384   -1.7656   -3.0023 H   0  0  0  0  0
   12.8919   -0.2041   -2.6243 H   0  0  0  0  0
   12.2280   -2.7897   -1.1226 H   0  0  0  0  0
   14.2686   -0.6488   -0.3527 H   0  0  0  0  0
   14.6572   -2.2723   -0.9333 H   0  0  0  0  0
   13.8532   -2.0749    0.6188 H   0  0  0  0  0
   11.7271    0.1616   -0.4658 H   0  0  0  0  0
    9.4995   -1.3668    0.8260 H   0  0  0  0  0
   11.3185   -2.2669    1.2067 H   0  0  0  0  0
   11.2747    1.2415    3.0022 H   0  0  0  0  0
   13.1384    1.3117    0.5853 H   0  0  0  0  0
   13.1207    2.6095    1.7833 H   0  0  0  0  0
   12.6422    5.0148    1.2917 H   0  0  0  0  0
   15.8024    6.7015    0.4085 H   0  0  0  0  0
   14.5181    4.0084    0.4254 H   0  0  0  0  0
   16.9353    6.0443    2.1416 H   0  0  0  0  0
   18.0188    5.8754    4.0913 H   0  0  0  0  0
   17.9636    3.0592    2.5142 H   0  0  0  0  0
   19.4771    1.6429    4.6729 H   0  0  0  0  0
   16.4195    1.9007    3.6696 H   0  0  0  0  0
   15.8310   -0.9833    4.0350 H   0  0  0  0  0
   12.8635    0.3458    4.3737 H   0  0  0  0  0
   14.7675    1.2091    5.9071 H   0  0  0  0  0
   14.1414   -0.4278    5.8358 H   0  0  0  0  0
   16.9986    1.6591    6.9010 H   0  0  0  0  0
   18.8591    0.8622    8.2918 H   0  0  0  0  0
   17.3536   -3.1879    7.9704 H   0  0  0  0  0
   15.5064   -2.3846    6.5557 H   0  0  0  0  0
   19.6291    1.0580    1.6761 H   0  0  0  0  0
   20.6910    2.2150    2.4647 H   0  0  0  0  0
   20.5103   -0.7744    3.0851 H   0  0  0  0  0
   21.4881    0.3697    4.0067 H   0  0  0  0  0
   22.7729    0.9446    1.9511 H   0  0  0  0  0
   21.7391   -0.1152    0.9821 H   0  0  0  0  0
   23.7082   -1.2354    1.5561 H   0  0  0  0  0
   22.4730   -1.9519    2.3449 H   0  0  0  0  0
   15.4202    6.0651    4.4306 H   0  0  0  0  0
   15.4926    4.4241    5.0534 H   0  0  0  0  0
   16.4954    4.1196    7.6300 H   0  0  0  0  0
   17.1257    5.7772    9.3900 H   0  0  0  0  0
   17.5037    8.5412    9.6810 H   0  0  0  0  0
   17.4352   10.6540    8.3700 H   0  0  0  0  0
   16.8699   10.6235    5.9670 H   0  0  0  0  0
   16.3715    8.4901    4.8138 H   0  0  0  0  0
   17.4805    4.6679   -0.0956 H   0  0  0  0  0
   16.3019    4.9035   -1.3526 H   0  0  0  0  0
   15.0129    2.9821   -2.3306 H   0  0  0  0  0
   15.2592    0.6452   -3.0696 H   0  0  0  0  0
   16.9736   -0.8203   -2.0412 H   0  0  0  0  0
   18.4664    0.0698   -0.2821 H   0  0  0  0  0
   18.2823    2.4266    0.4244 H   0  0  0  0  0
   11.5592    7.7501    0.8182 H   0  0  0  0  0
   11.1001    4.7878    2.9302 H   0  0  0  0  0
    9.5168    6.2057    4.4817 H   0  0  0  0  0
   10.9363    6.5545    5.4433 H   0  0  0  0  0
   10.9075    3.4461    6.7958 H   0  0  0  0  0
   12.9558    4.9172    4.5602 H   0  0  0  0  0
   13.0883    6.5001    4.2631 H   0  0  0  0  0
   13.7123    5.7252   -2.0150 H   0  0  0  0  0
   12.6065    7.1083   -1.9363 H   0  0  0  0  0
   12.2038    5.7168   -2.9303 H   0  0  0  0  0
   10.0099    5.3193   -1.8752 H   0  0  0  0  0
   10.2572    6.8021   -0.9741 H   0  0  0  0  0
    9.8126    5.3215   -0.1155 H   0  0  0  0  0
  1  2  1  0  0  0
  1 78  1  0  0  0
  1 79  1  0  0  0
  1 80  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 81  1  0  0  0
  3 82  1  0  0  0
  3 83  1  0  0  0
  3 84  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 85  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 86  1  0  0  0
  8  9  1  0  0  0
  8 87  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 88  1  0  0  0
 12 13  1  0  0  0
 12 89  1  0  0  0
 12 90  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 77  1  0  0  0
 15 76  1  0  0  0
 15 16  1  0  0  0
 16 67  1  0  0  0
 16 17  1  0  0  0
 16 91  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 92  1  0  0  0
 20 60  1  0  0  0
 20 21  1  0  0  0
 20 93  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 94  1  0  0  0
 24 50  1  0  0  0
 24 25  1  0  0  0
 24 95  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 96  1  0  0  0
 28 46  1  0  0  0
 28 29  1  0  0  0
 28 97  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 98  1  0  0  0
 32 36  1  0  0  0
 32 33  1  0  0  0
 32 99  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35100  1  0  0  0
 36 37  1  0  0  0
 36101  1  0  0  0
 36102  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38103  1  0  0  0
 39 40  2  0  0  0
 39104  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41105  1  0  0  0
 42106  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 46 47  1  0  0  0
 46107  1  0  0  0
 46108  1  0  0  0
 47 48  1  0  0  0
 47109  1  0  0  0
 47110  1  0  0  0
 48 49  1  0  0  0
 48111  1  0  0  0
 48112  1  0  0  0
 49113  1  0  0  0
 49114  1  0  0  0
 50 51  1  0  0  0
 50115  1  0  0  0
 50116  1  0  0  0
 51 59  1  0  0  0
 51 52  2  0  0  0
 52 53  1  0  0  0
 52117  1  0  0  0
 53 54  1  0  0  0
 53118  1  0  0  0
 54 59  1  0  0  0
 54 55  2  0  0  0
 55 56  1  0  0  0
 55119  1  0  0  0
 56 57  2  0  0  0
 56120  1  0  0  0
 57 58  1  0  0  0
 57121  1  0  0  0
 58 59  2  0  0  0
 58122  1  0  0  0
 60 61  1  0  0  0
 60123  1  0  0  0
 60124  1  0  0  0
 61 62  2  0  0  0
 61 66  1  0  0  0
 62 63  1  0  0  0
 62125  1  0  0  0
 63 64  2  0  0  0
 63126  1  0  0  0
 64 65  1  0  0  0
 64127  1  0  0  0
 65 66  2  0  0  0
 65128  1  0  0  0
 66129  1  0  0  0
 67 68  1  0  0  0
 67130  1  0  0  0
 68 70  1  0  0  0
 68 69  2  0  0  0
 70 75  1  0  0  0
 70 71  1  0  0  0
 70131  1  0  0  0
 71 72  1  0  0  0
 71132  1  0  0  0
 71133  1  0  0  0
 72 74  1  0  0  0
 72 73  2  0  0  0
 74134  1  0  0  0
 75135  1  0  0  0
 75136  1  0  0  0
 76137  1  0  0  0
 76138  1  0  0  0
 76139  1  0  0  0
 77140  1  0  0  0
 77141  1  0  0  0
 77142  1  0  0  0
M  CHG  2  43   1  45  -1
M  END

>  <Chemical Name>
CHEMBL3315153

>  <PubChem CID>
118708018

>  <Formula>
C51H65N11O13S2

>  <Molecular Weight>
1104.265000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13R,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-7-[(4-nitrophenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C1CSSC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)[N+](=O)[O-])CCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)N)(C)C

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CSSC([C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)[N+](=O)[O-])CCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)O)N)(C)C

>  <InChI Std. ID>
InChI=1S/C51H65N11O13S2/c1-27(2)41(50(72)73)60-48(70)39-26-76-77-51(3,4)42(61-43(65)33(53)24-40(63)64)49(71)58-37(21-28-11-6-5-7-12-28)45(67)57-38(23-30-25-54-34-14-9-8-13-32(30)34)47(69)55-35(15-10-20-52)44(66)56-36(46(68)59-39)22-29-16-18-31(19-17-29)62(74)75/h5-9,11-14,16-19,25,27,33,35-39,41-42,54H,10,15,20-24,26,52-53H2,1-4H3,(H,55,69)(H,56,66)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,61,65)(H,63,64)(H,72,73)/t33-,35-,36-,37-,38+,39-,41-,42+/m0/s1

>  <InChI Key>
KXQYUOZOEWMYKT-MSYIYWSESA-N

