
 (MePhe7)neurokinin B

170173  0  0  0  0  0  0  0  0999 V2000
    5.6615    5.4598    7.8474 C   0  0  0  0  0
    6.8609    6.2843    8.3275 C   0  0  0  0  0
    6.4275    7.1772    9.4901 C   0  0  0  0  0
    8.0256    5.3365    8.6986 C   0  0  0  0  0
    9.3542    6.0465    9.0387 C   0  0  0  0  0
    9.4985    6.2521   10.5662 C   0  0  0  0  0
    9.2898    7.3717   11.0513 O   0  0  0  0  0
    9.7241    5.2661   11.4757 N   0  0  0  0  0
   10.2338    3.8852   11.4261 C   0  0  0  0  0
    9.5183    2.9331   10.4674 C   0  0  0  0  0
   10.0158    1.4924   10.6047 C   0  0  0  0  0
    8.9936    0.4033    9.5616 S   0  0  0  0  0
    9.8723   -1.1518    9.8461 C   0  0  0  0  0
   11.7525    3.9553   11.2177 C   0  0  0  0  0
   12.2756    3.9303   10.1105 O   0  0  0  0  0
   12.5032    4.1783   12.3344 N   0  0  0  0  0
   10.5240    5.3734    8.4733 N   0  0  0  0  0
   10.9751    5.3248    7.1939 C   0  0  0  0  0
   12.0596    4.7833    6.9732 O   0  0  0  0  0
   10.2070    5.9940    6.0643 C   0  0  0  0  0
   10.8423    7.2422    5.6931 N   0  0  0  0  0
   11.8221    7.5367    4.8082 C   0  0  0  0  0
   12.3089    8.6707    4.9225 O   0  0  0  0  0
   12.3633    6.5983    3.6975 C   0  0  0  0  0
   13.1904    5.4295    4.2675 C   0  0  0  0  0
   14.3447    5.0654    3.3552 C   0  0  0  0  0
   15.5536    5.7753    3.4361 C   0  0  0  0  0
   16.6036    5.4911    2.5625 C   0  0  0  0  0
   16.4573    4.4950    1.6009 C   0  0  0  0  0
   15.2629    3.7817    1.5156 C   0  0  0  0  0
   14.2095    4.0646    2.3874 C   0  0  0  0  0
   11.4039    6.2774    2.6000 N   0  0  0  0  0
   10.4456    5.1972    2.7675 C   0  0  0  0  0
   11.0932    7.1488    1.5513 C   0  0  0  0  0
    9.9737    7.1295    1.0233 O   0  0  0  0  0
   12.1577    8.1008    0.9552 C   0  0  0  0  0
   12.4913    9.3019    1.8497 C   0  0  0  0  0
   12.6339   10.5855    1.0602 C   0  0  0  0  0
   11.5016   11.2079    0.5135 C   0  0  0  0  0
   11.6313   12.3725   -0.2426 C   0  0  0  0  0
   12.8909   12.9283   -0.4557 C   0  0  0  0  0
   14.0203   12.3242    0.0931 C   0  0  0  0  0
   13.8934   11.1605    0.8524 C   0  0  0  0  0
   13.3174    7.2946    0.5328 N   0  0  0  0  0
   13.3594    6.6851   -0.7015 C   0  0  0  0  0
   13.4302    5.4578   -0.7650 O   0  0  0  0  0
   13.2982    7.5437   -1.9843 C   0  0  0  0  0
   11.8546    7.8337   -2.4143 C   0  0  0  0  0
   11.7061    7.7627   -3.9164 C   0  0  0  0  0
   11.4101    6.5400   -4.5359 C   0  0  0  0  0
   11.3099    6.4591   -5.9248 C   0  0  0  0  0
   11.5124    7.5955   -6.7055 C   0  0  0  0  0
   11.8112    8.8141   -6.0983 C   0  0  0  0  0
   11.9038    8.9002   -4.7089 C   0  0  0  0  0
   14.0844    8.7651   -1.7565 N   0  0  0  0  0
   15.4551    8.7922   -1.8058 C   0  0  0  0  0
   16.0816    9.2407   -0.8455 O   0  0  0  0  0
   16.1926    8.2663   -3.0505 C   0  0  0  0  0
   16.3323    6.7470   -3.0809 C   0  0  0  0  0
   17.7740    6.3719   -3.3050 C   0  0  0  0  0
   18.6703    7.1144   -3.6814 O   0  0  0  0  0
   18.0040    5.0693   -3.0634 O   0  0  0  0  0
   15.5318    8.8318   -4.2373 N   0  0  0  0  0
   15.8739   10.0353   -4.8157 C   0  0  0  0  0
   14.9729   10.8239   -5.1027 O   0  0  0  0  0
   17.3595   10.3867   -5.0801 C   0  0  0  0  0
   18.0082   11.0143   -3.8309 C   0  0  0  0  0
   19.4962   10.9694   -3.7863 C   0  0  0  0  0
   20.4372   11.9746   -3.7134 C   0  0  0  0  0
   21.7015   11.4583   -3.6175 N   0  0  0  0  0
   21.5473   10.1554   -3.6335 C   0  0  0  0  0
   20.2298    9.8072   -3.7157 N   0  0  0  0  0
   17.9972    9.1818   -5.6289 N   0  0  0  0  0
   17.9491    8.7163   -6.9139 C   0  0  0  0  0
   18.0927    7.5004   -7.0790 O   0  0  0  0  0
   17.8066    9.6512   -8.1415 C   0  0  0  0  0
   16.4695   10.3980   -8.2404 C   0  0  0  0  0
   16.2185   10.9120   -9.6594 C   0  0  0  0  0
   14.6186   11.7723   -9.7546 S   0  0  0  0  0
   14.7823   12.4607  -11.4210 C   0  0  0  0  0
   18.9667   10.5435   -8.1554 N   0  0  0  0  0
   20.1746   10.3533   -8.7703 C   0  0  0  0  0
   21.1516   10.9145   -8.2688 O   0  0  0  0  0
   20.3160    9.5695  -10.0953 C   0  0  0  0  0
   20.1524    8.0631   -9.9360 C   0  0  0  0  0
   21.0153    7.3229  -10.9147 C   0  0  0  0  0
   20.6352    6.7407  -11.9166 O   0  0  0  0  0
   22.3182    7.3235  -10.5779 O   0  0  0  0  0
   19.4215   10.1439  -11.1243 N   0  0  0  0  0
    5.9300    4.8516    6.9773 H   0  0  0  0  0
    4.8321    6.1117    7.5525 H   0  0  0  0  0
    5.3005    4.7880    8.6338 H   0  0  0  0  0
    7.1737    6.9297    7.4977 H   0  0  0  0  0
    6.2294    6.5895   10.3929 H   0  0  0  0  0
    5.5138    7.7283    9.2414 H   0  0  0  0  0
    7.1932    7.9218    9.7214 H   0  0  0  0  0
    8.1821    4.6479    7.8584 H   0  0  0  0  0
    7.6928    4.7198    9.5392 H   0  0  0  0  0
    9.3574    7.0461    8.5859 H   0  0  0  0  0
    9.7496    5.6866   12.3983 H   0  0  0  0  0
   10.0698    3.5004   12.4419 H   0  0  0  0  0
    9.6518    3.2382    9.4284 H   0  0  0  0  0
    8.4441    2.9701   10.6874 H   0  0  0  0  0
    9.9405    1.1575   11.6439 H   0  0  0  0  0
   11.0582    1.4120   10.2817 H   0  0  0  0  0
    9.3826   -1.9497    9.2816 H   0  0  0  0  0
    9.8490   -1.4115   10.9075 H   0  0  0  0  0
   10.9086   -1.0718    9.5079 H   0  0  0  0  0
   12.1095    4.4195   13.2332 H   0  0  0  0  0
   13.4962    4.3296   12.1970 H   0  0  0  0  0
   11.2116    4.9510    9.0978 H   0  0  0  0  0
    9.1794    6.2236    6.3435 H   0  0  0  0  0
   10.1872    5.2942    5.2376 H   0  0  0  0  0
   10.7172    8.0094    6.3449 H   0  0  0  0  0
   13.1090    7.2393    3.2246 H   0  0  0  0  0
   12.5889    4.5392    4.4665 H   0  0  0  0  0
   13.6233    5.7197    5.2336 H   0  0  0  0  0
   15.6845    6.5598    4.1795 H   0  0  0  0  0
   17.5341    6.0489    2.6319 H   0  0  0  0  0
   17.2718    4.2738    0.9165 H   0  0  0  0  0
   15.1445    3.0122    0.7567 H   0  0  0  0  0
   13.2821    3.5051    2.2924 H   0  0  0  0  0
   10.8596    4.3734    3.3478 H   0  0  0  0  0
   10.1769    4.7912    1.7853 H   0  0  0  0  0
    9.5348    5.5885    3.2280 H   0  0  0  0  0
   11.6835    8.4752    0.0467 H   0  0  0  0  0
   13.4156    9.1361    2.4137 H   0  0  0  0  0
   11.6908    9.4682    2.5798 H   0  0  0  0  0
   10.5092   10.7903    0.6741 H   0  0  0  0  0
   10.7493   12.8487   -0.6632 H   0  0  0  0  0
   12.9922   13.8358   -1.0451 H   0  0  0  0  0
   15.0038   12.7577   -0.0702 H   0  0  0  0  0
   14.7901   10.7002    1.2651 H   0  0  0  0  0
   13.5590    6.5885    1.2227 H   0  0  0  0  0
   13.8027    6.9515   -2.7515 H   0  0  0  0  0
   11.5259    8.8254   -2.0799 H   0  0  0  0  0
   11.1590    7.1126   -1.9656 H   0  0  0  0  0
   11.2528    5.6421   -3.9407 H   0  0  0  0  0
   11.0729    5.5095   -6.3980 H   0  0  0  0  0
   11.4344    7.5330   -7.7878 H   0  0  0  0  0
   11.9732    9.7011   -6.7071 H   0  0  0  0  0
   12.1396    9.8617   -4.2548 H   0  0  0  0  0
   13.7880    9.2579   -0.9208 H   0  0  0  0  0
   17.1792    8.7130   -2.9717 H   0  0  0  0  0
   15.7394    6.2977   -3.8841 H   0  0  0  0  0
   16.0378    6.3123   -2.1192 H   0  0  0  0  0
   18.9475    4.9150   -3.2808 H   0  0  0  0  0
   14.5183    8.7603   -4.2051 H   0  0  0  0  0
   17.3915   11.1509   -5.8546 H   0  0  0  0  0
   17.6229   10.6082   -2.8936 H   0  0  0  0  0
   17.6894   12.0664   -3.7954 H   0  0  0  0  0
   20.2706   13.0444   -3.7050 H   0  0  0  0  0
   22.3396    9.4210   -3.5827 H   0  0  0  0  0
   19.8736    8.8576   -3.7323 H   0  0  0  0  0
   18.1100    8.4002   -4.9899 H   0  0  0  0  0
   17.8634    8.9886   -9.0054 H   0  0  0  0  0
   16.4432   11.2600   -7.5702 H   0  0  0  0  0
   15.6585    9.7218   -7.9421 H   0  0  0  0  0
   16.2060   10.0812  -10.3716 H   0  0  0  0  0
   17.0074   11.6144   -9.9463 H   0  0  0  0  0
   13.8750   13.0155  -11.6738 H   0  0  0  0  0
   14.9173   11.6600  -12.1527 H   0  0  0  0  0
   15.6321   13.1471  -11.4663 H   0  0  0  0  0
   19.1170   11.0770   -7.3040 H   0  0  0  0  0
   21.3358    9.7839  -10.4420 H   0  0  0  0  0
   19.1223    7.7307  -10.1022 H   0  0  0  0  0
   20.4235    7.7302   -8.9271 H   0  0  0  0  0
   22.7462    6.8150  -11.2991 H   0  0  0  0  0
   19.5692   11.1546  -11.1519 H   0  0  0  0  0
   18.4514    9.9951  -10.8733 H   0  0  0  0  0
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M  END

>  <Chemical Name>
(MePhe7)neurokinin B

>  <PubChem CID>
10102903

>  <Formula>
C60H81N13O14S2

>  <Molecular Weight>
1272.505000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CC4=CN=CN4)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C60H81N13O14S2/c1-35(2)25-43(55(82)67-41(52(62)79)21-23-88-4)66-49(74)33-64-59(86)48(28-38-19-13-8-14-20-38)73(3)60(87)47(27-37-17-11-7-12-18-37)72-56(83)44(26-36-15-9-6-10-16-36)69-58(85)46(31-51(77)78)71-57(84)45(29-39-32-63-34-65-39)70-54(81)42(22-24-89-5)68-53(80)40(61)30-50(75)76/h6-20,32,34-35,40-48H,21-31,33,61H2,1-5H3,(H2,62,79)(H,63,65)(H,64,86)(H,66,74)(H,67,82)(H,68,80)(H,69,85)(H,70,81)(H,71,84)(H,72,83)(H,75,76)(H,77,78)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1

>  <InChI Key>
FWEMQPXASKKIMV-UILVTTEASA-N

