
 NAFARELIN

179186  0  0  0  0  0  0  0  0999 V2000
    3.2820    5.3574    6.8208 C   0  0  0  0  0
    4.4209    4.4198    6.4082 C   0  0  0  0  0
    5.0676    3.8217    7.6589 C   0  0  0  0  0
    3.8817    3.3262    5.4605 C   0  0  0  0  0
    4.9758    2.5954    4.6574 C   0  0  0  0  0
    4.5545    1.1429    4.3414 C   0  0  0  0  0
    4.8702    0.2399    5.1300 O   0  0  0  0  0
    3.7217    0.7488    3.3491 N   0  0  0  0  0
    2.9371    1.3949    2.2855 C   0  0  0  0  0
    1.9613    2.4465    2.8214 C   0  0  0  0  0
    0.6319    2.4306    2.0589 C   0  0  0  0  0
   -0.3761    3.3930    2.6863 C   0  0  0  0  0
   -1.6674    3.2618    2.0179 N   0  0  0  0  0
   -2.5108    2.3904    2.4226 C   0  0  0  0  0
   -2.4294    1.4788    3.4157 N   0  0  0  0  0
   -3.7025    2.2768    1.7984 N   0  0  0  0  0
    3.8878    1.8880    1.1684 C   0  0  0  0  0
    4.2552    3.0695    1.1360 O   0  0  0  0  0
    4.4331    0.9448    0.3058 N   0  0  0  0  0
    5.6989    1.2435   -0.3331 C   0  0  0  0  0
    6.1673   -0.0350   -1.0044 C   0  0  0  0  0
    5.3736   -1.1543   -0.3444 C   0  0  0  0  0
    4.1564   -0.4937    0.2941 C   0  0  0  0  0
    2.7929   -0.8891   -0.3186 C   0  0  0  0  0
    1.9879   -1.5293    0.3704 O   0  0  0  0  0
    2.3838   -0.5742   -1.5710 N   0  0  0  0  0
    3.0958   -0.0195   -2.7066 C   0  0  0  0  0
    3.5355   -1.1475   -3.6413 C   0  0  0  0  0
    4.5944   -1.7465   -3.5308 O   0  0  0  0  0
    2.6115   -1.5368   -4.5695 N   0  0  0  0  0
    5.4203    3.4252    3.5401 N   0  0  0  0  0
    6.7192    3.8755    3.4336 C   0  0  0  0  0
    7.6289    3.5014    4.1727 O   0  0  0  0  0
    6.9332    5.0480    2.4406 C   0  0  0  0  0
    6.3989    6.2925    3.1755 C   0  0  0  0  0
    6.5095    7.5890    2.4172 C   0  0  0  0  0
    7.4329    8.5615    2.8315 C   0  0  0  0  0
    7.5418    9.7936    2.1687 C   0  0  0  0  0
    8.4529   10.7746    2.5938 C   0  0  0  0  0
    8.5540   11.9930    1.9212 C   0  0  0  0  0
    7.7507   12.2420    0.8128 C   0  0  0  0  0
    6.8379   11.2776    0.3812 C   0  0  0  0  0
    6.7157   10.0504    1.0533 C   0  0  0  0  0
    5.7935    9.0730    0.6423 C   0  0  0  0  0
    5.6826    7.8575    1.3225 C   0  0  0  0  0
    8.3825    5.1428    2.1530 N   0  0  0  0  0
    8.9380    4.5650    1.0356 C   0  0  0  0  0
    9.5481    3.5018    1.1597 O   0  0  0  0  0
    8.7102    5.1843   -0.3659 C   0  0  0  0  0
    7.4565    4.5449   -1.0019 C   0  0  0  0  0
    7.2678    4.8119   -2.4768 C   0  0  0  0  0
    7.6798    3.8698   -3.4306 C   0  0  0  0  0
    7.5371    4.1352   -4.7958 C   0  0  0  0  0
    6.9819    5.3431   -5.2054 C   0  0  0  0  0
    6.5562    6.2818   -4.2753 C   0  0  0  0  0
    6.6911    6.0148   -2.9136 C   0  0  0  0  0
    6.8388    5.6504   -6.5252 O   0  0  0  0  0
    8.6106    6.6441   -0.3235 N   0  0  0  0  0
    9.1531    7.5638   -1.1698 C   0  0  0  0  0
    8.5088    8.5967   -1.3788 O   0  0  0  0  0
   10.5484    7.3759   -1.8098 C   0  0  0  0  0
   10.5297    6.4583   -3.0334 C   0  0  0  0  0
   11.7089    5.6459   -3.0304 O   0  0  0  0  0
   10.9564    8.7462   -2.1968 N   0  0  0  0  0
   12.1444    9.3693   -2.3681 C   0  0  0  0  0
   12.1171   10.5650   -2.6806 O   0  0  0  0  0
   13.4990    8.6790   -2.1453 C   0  0  0  0  0
   13.6663    8.3094   -0.6610 C   0  0  0  0  0
   14.9160    8.8853   -0.0660 C   0  0  0  0  0
   16.0400    8.1863    0.3252 C   0  0  0  0  0
   16.9511    9.0802    0.8210 N   0  0  0  0  0
   16.4434   10.3573    0.7676 C   0  0  0  0  0
   17.0152   11.5724    1.1638 C   0  0  0  0  0
   16.2601   12.7344    0.9810 C   0  0  0  0  0
   14.9839   12.6801    0.4270 C   0  0  0  0  0
   14.4244   11.4560    0.0431 C   0  0  0  0  0
   15.1665   10.2686    0.2141 C   0  0  0  0  0
   13.6448    7.5256   -3.0312 N   0  0  0  0  0
   13.9754    7.4851   -4.3511 C   0  0  0  0  0
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   15.1251   11.2234   -8.6615 N   0  0  0  0  0
   15.5269   12.0946   -7.7685 C   0  0  0  0  0
   15.1734   11.7160   -6.5063 N   0  0  0  0  0
   16.0203    8.9515   -4.2969 N   0  0  0  0  0
   17.2843    8.4454   -4.3506 C   0  0  0  0  0
   18.0328    8.7016   -3.4021 O   0  0  0  0  0
   17.7576    7.5094   -5.4734 C   0  0  0  0  0
   17.1988    6.0987   -5.3624 C   0  0  0  0  0
   17.0187    5.6232   -6.8024 C   0  0  0  0  0
   17.0764    6.8829   -7.6229 C   0  0  0  0  0
   16.8902    6.9650   -8.8235 O   0  0  0  0  0
   17.3973    7.9329   -6.7986 N   0  0  0  0  0
    2.8440    5.8453    5.9432 H   0  0  0  0  0
    3.6467    6.1446    7.4890 H   0  0  0  0  0
    2.4852    4.8127    7.3388 H   0  0  0  0  0
    5.1716    5.0216    5.8827 H   0  0  0  0  0
    4.3547    3.2053    8.2173 H   0  0  0  0  0
    5.4200    4.6147    8.3278 H   0  0  0  0  0
    5.9304    3.1985    7.4083 H   0  0  0  0  0
    3.1881    3.8057    4.7643 H   0  0  0  0  0
    3.2914    2.6066    6.0424 H   0  0  0  0  0
    5.8435    2.4636    5.3142 H   0  0  0  0  0
    3.5606   -0.2494    3.4392 H   0  0  0  0  0
    2.3326    0.5839    1.8720 H   0  0  0  0  0
    2.3867    3.4530    2.7662 H   0  0  0  0  0
    1.7380    2.2344    3.8741 H   0  0  0  0  0
    0.2187    1.4145    2.0668 H   0  0  0  0  0
    0.7967    2.6961    1.0077 H   0  0  0  0  0
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   -3.7080    2.8471    0.9583 H   0  0  0  0  0
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    4.1162   -0.8397    1.3323 H   0  0  0  0  0
    1.4753   -0.9759   -1.7702 H   0  0  0  0  0
    3.9511    0.5760   -2.4009 H   0  0  0  0  0
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    1.7075   -1.1006   -4.6848 H   0  0  0  0  0
    2.8521   -2.3136   -5.1744 H   0  0  0  0  0
    4.7864    3.5981    2.7613 H   0  0  0  0  0
    6.3772    4.8429    1.5274 H   0  0  0  0  0
    6.9132    6.3951    4.1418 H   0  0  0  0  0
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    8.0730    8.3615    3.6896 H   0  0  0  0  0
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    6.2252   11.4883   -0.4922 H   0  0  0  0  0
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    6.5467    4.8912   -0.5009 H   0  0  0  0  0
    7.4870    3.4609   -0.8427 H   0  0  0  0  0
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    7.7866    7.0136    0.1349 H   0  0  0  0  0
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M  END

>  <Chemical Name>
NAFARELIN

>  <PubChem CID>
25077405

>  <Formula>
C66H83N17O13

>  <Molecular Weight>
1322.496000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8

>  <InChI Std. ID>
InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)/t46-,47-,48-,49-,50+,51-,52-,53-,54-/m0/s1

>  <InChI Key>
RWHUEXWOYVBUCI-ITQXDASVSA-N

