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| author | bgruening |
|---|---|
| date | Thu, 15 Aug 2013 03:19:26 -0400 |
| parents | |
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Goserelin Mrv0541 04221219462D 91 96 0 0 1 0 999 V2000 12.8548 -2.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9726 -2.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1766 -3.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2019 -0.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7800 -1.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8589 -3.2421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3562 1.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 4.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 8.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8213 4.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 1.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 2.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1271 0.5358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4834 3.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1495 -4.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2402 -2.9784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2089 -3.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1383 -1.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6226 -2.5255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3806 -6.3890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2926 0.2619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 7.0391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 5.7884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8613 -1.8132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1907 1.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 3.7761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2814 2.5480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3170 -7.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6753 -7.7873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 0.7098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7335 6.3823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 7.4636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9701 -3.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3043 -4.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6903 -5.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9766 -4.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5984 -3.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7912 -3.5925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3838 -3.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5349 -4.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0859 -4.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 -2.5345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4330 -3.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0747 -2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8184 -3.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8295 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0112 -3.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3694 -4.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5873 -1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8436 -0.3521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6509 -0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4476 -2.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 6.2324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0091 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9979 1.6602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5489 1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1242 -7.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 6.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 5.1744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9232 2.9920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8207 6.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2542 2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 2.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 5.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 7.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 5.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8324 1.9340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6285 4.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1793 -1.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8164 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8389 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 2.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4742 2.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6397 2.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0615 2.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 6.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 1.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3178 3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6125 2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 6.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1251 3.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4198 2.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7349 7.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6761 2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 37 2 0 0 0 0 2 39 2 0 0 0 0 3 43 2 0 0 0 0 4 51 1 0 0 0 0 4 54 1 0 0 0 0 5 49 2 0 0 0 0 6 52 2 0 0 0 0 7 56 2 0 0 0 0 8 64 2 0 0 0 0 9 65 2 0 0 0 0 10 68 2 0 0 0 0 11 73 2 0 0 0 0 12 74 2 0 0 0 0 13 80 1 0 0 0 0 14 91 1 0 0 0 0 15 33 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 38 16 1 6 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 42 18 1 6 0 0 0 18 49 1 0 0 0 0 19 52 1 0 0 0 0 20 46 1 0 0 0 0 20 57 2 0 0 0 0 50 21 1 6 0 0 0 21 56 1 0 0 0 0 22 53 1 0 0 0 0 22 65 1 0 0 0 0 59 23 1 1 0 0 0 23 64 1 0 0 0 0 24 52 1 0 0 0 0 55 25 1 1 0 0 0 25 74 1 0 0 0 0 60 26 1 6 0 0 0 26 68 1 0 0 0 0 67 27 1 6 0 0 0 27 73 1 0 0 0 0 28 57 1 0 0 0 0 29 57 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 77 1 0 0 0 0 31 90 1 0 0 0 0 32 85 1 0 0 0 0 32 90 2 0 0 0 0 33 34 1 0 0 0 0 33 39 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 46 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 53 58 1 0 0 0 0 53 64 1 6 0 0 0 54 69 1 0 0 0 0 54 70 1 0 0 0 0 54 71 1 0 0 0 0 55 56 1 0 0 0 0 55 62 1 0 0 0 0 58 61 1 0 0 0 0 59 66 1 0 0 0 0 59 68 1 0 0 0 0 60 63 1 0 0 0 0 60 73 1 0 0 0 0 61 65 1 0 0 0 0 62 75 1 0 0 0 0 63 72 1 0 0 0 0 66 77 1 0 0 0 0 67 74 1 0 0 0 0 67 80 1 0 0 0 0 72 76 1 0 0 0 0 72 78 2 0 0 0 0 75 82 2 0 0 0 0 75 83 1 0 0 0 0 76 79 1 0 0 0 0 76 81 2 0 0 0 0 77 85 2 0 0 0 0 79 84 2 0 0 0 0 81 86 1 0 0 0 0 82 88 1 0 0 0 0 83 89 2 0 0 0 0 84 87 1 0 0 0 0 86 87 2 0 0 0 0 88 91 2 0 0 0 0 89 91 1 0 0 0 0 M END > <DRUGBANK_ID> DB00014 > <DRUG_GROUPS> approved > <GENERIC_NAME> Goserelin > <SALTS> Goserelin acetate > <BRANDS> Zoladex > <CHEMICAL_FORMULA> C59H84N18O14 > <MOLECULAR_WEIGHT> 1269.4105 > <EXACT_MASS> 1268.641439486 > <IUPAC_NAME> (2S)-1-[(2S)-2-[(2S)-2-[(2R)-3-(tert-butoxy)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanoyl]-N-(carbamoylamino)pyrrolidine-2-carboxamide > <INCHI_IDENTIFIER> InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1 > <INCHI_KEY> InChIKey=BLCLNMBMMGCOAS-URPVMXJPSA-N > <SMILES> CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O > <JCHEM_ACCEPTOR_COUNT> 18 > <JCHEM_DONOR_COUNT> 17 > <JCHEM_ACIDIC_PKA> 9.82 > <ALOGPS_LOGP> 0.3 > <JCHEM_LOGP> -5.2 > <ALOGPS_LOGS> -4.7 > <JCHEM_POLARIZABILITY> 131.22 > <JCHEM_POLAR_SURFACE_AREA> 495.89 > <JCHEM_REFRACTIVITY> 325.84 > <JCHEM_ROTATABLE_BOND_COUNT> 33 > <ALOGPS_SOLUBILITY> 2.83e-02 g/l $$$$ Desmopressin Mrv0541 04221221522D 74 77 0 0 1 0 999 V2000 0.0000 -7.8646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -7.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -7.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -7.4601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 -7.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 -7.4601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2693 -7.8646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9435 -7.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -7.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -6.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 -8.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 -6.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 -6.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 -5.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -5.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9435 -6.6512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3143 -6.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 -6.1568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3479 -5.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 -6.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0557 -6.1568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7747 -6.5613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4488 -6.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1678 -6.5613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8869 -6.1568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 -7.4152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0557 -5.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 -4.9435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 -4.1345 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4488 -5.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1678 -7.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8869 -7.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8869 -8.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6060 -7.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8869 -5.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6060 -4.9435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1678 -4.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3250 -5.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0441 -4.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7631 -5.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4822 -4.9435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7631 -6.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6060 -4.1345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3250 -2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3250 -3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6060 -2.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8869 -2.8762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8869 -3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7631 -2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7631 -3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0441 -2.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0441 -4.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0557 -2.8762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 -2.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 -2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 -3.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4488 -2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4488 -3.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7747 -2.4717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1678 -2.4717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1678 -4.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7747 -1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1678 -1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4488 -1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8869 -1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8869 -0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4488 -0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1678 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 -1.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6060 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -5.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -6.2467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -5.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 12 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 16 8 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 72 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 22 21 1 6 0 0 0 21 27 2 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 31 2 0 0 0 0 25 26 1 0 0 0 0 25 32 1 1 0 0 0 26 36 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 57 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 1 0 0 0 37 44 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 44 49 1 0 0 0 0 45 47 1 0 0 0 0 45 52 1 0 0 0 0 45 46 2 0 0 0 0 46 53 1 0 0 0 0 48 47 1 1 0 0 0 48 61 1 0 0 0 0 48 49 1 0 0 0 0 49 62 2 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 51 53 2 0 0 0 0 54 55 1 0 0 0 0 54 60 1 0 0 0 0 55 56 1 0 0 0 0 55 70 2 0 0 0 0 56 57 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 60 63 1 1 0 0 0 63 65 1 0 0 0 0 64 66 2 0 0 0 0 64 65 1 0 0 0 0 65 68 2 0 0 0 0 66 67 1 0 0 0 0 67 69 2 0 0 0 0 67 71 1 0 0 0 0 68 69 1 0 0 0 0 72 73 2 3 0 0 0 72 74 1 0 0 0 0 M END > <DRUGBANK_ID> DB00035 > <DRUG_GROUPS> approved > <GENERIC_NAME> Desmopressin > <SYNONYMS> 1-Desamino-8-D-arginine vasopressin; Desmopresina [INN-Spanish]; Desmopressine [INN-French]; Desmopressinum [INN-Latin] > <SALTS> Desmopressin acetate > <BRANDS> Adiuretin; Concentraid; DDAVP; Minirin; Stimate > <CHEMICAL_FORMULA> C46H64N14O12S2 > <MOLECULAR_WEIGHT> 1069.217 > <EXACT_MASS> 1068.426954962 > <IUPAC_NAME> (2S)-2-{[(2S)-1-{[(4R,7S,10S,13S,16S)-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide > <INCHI_IDENTIFIER> InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29-,30-,31-,32-,33-,34-/m0/s1 > <INCHI_KEY> InChIKey=NFLWUMRGJYTJIN-NXBWRCJVSA-N > <SMILES> NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_ACIDIC_PKA> 11.34 > <ALOGPS_LOGP> -1 > <JCHEM_LOGP> -6.1 > <ALOGPS_LOGS> -4 > <JCHEM_POLARIZABILITY> 106.19 > <JCHEM_POLAR_SURFACE_AREA> 435.41 > <JCHEM_REFRACTIVITY> 279.78 > <JCHEM_ROTATABLE_BOND_COUNT> 19 > <ALOGPS_SOLUBILITY> 1.10e-01 g/l $$$$