Mrv1909 12152018182D 112113 0 0 1 0 999 V2000 3.4293 -27.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 -26.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 -26.0183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2853 -26.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 -25.2257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7429 -24.6312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -24.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 -25.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -24.2349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5988 -23.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 -23.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 -22.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -22.2533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 -21.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 -20.8662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 -21.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -24.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -23.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 -23.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 -24.0368 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0 0 0 0 0 0 0 0 0 0 0 0 5.0310 -21.8570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 -26.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8615 -25.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8319 -26.8110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -27.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 -27.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8761 -28.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3386 -27.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1632 -27.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5518 -26.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 -28.1351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4237 -28.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8596 -28.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4710 -29.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6842 -28.7809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1201 -29.4813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7315 -30.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1674 -30.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9446 -29.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3332 -28.7262 0.0000 O 0 0 0 0 0 0 0 0 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0 0 0 0 15.2093 -33.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8207 -34.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0339 -33.5745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4964 -32.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2891 -33.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3164 -33.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5407 -34.2255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3118 -35.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5110 -35.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8839 -35.6126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6551 -36.4052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8542 -36.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6254 -37.3960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2271 -36.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0279 -36.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9983 -37.7924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5703 -38.3868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3712 -38.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9432 -38.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7440 -38.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7144 -39.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3415 -39.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5407 -39.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9135 -39.7739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6847 -40.5666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2568 -41.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0279 -41.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6000 -42.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2271 -42.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8839 -40.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6551 -41.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3118 -40.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 9 17 1 1 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 18 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 22 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 20 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 5 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 47 1 0 0 0 0 48 44 1 0 0 0 0 48 49 1 6 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 56 55 1 6 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 56 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 62 61 1 0 0 0 0 62 63 1 1 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 67 66 1 1 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 2 0 0 0 0 67 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 75 74 1 1 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 75 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 87 86 1 0 0 0 0 87 83 1 0 0 0 0 87 88 1 1 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 91 90 1 6 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 91 94 1 0 0 0 0 94 95 2 0 0 0 0 94 96 1 0 0 0 0 97 96 1 1 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 99101 2 0 0 0 0 97102 1 0 0 0 0 102103 2 0 0 0 0 102104 1 0 0 0 0 105104 1 1 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 107109 2 0 0 0 0 105110 1 0 0 0 0 110111 1 0 0 0 0 110112 2 0 0 0 0 M END > DB16301 > drugbank > CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O > InChI=1S/C67H115N21O23S/c1-7-34(4)52(86-55(99)37(17-12-23-74-67(72)73)78-62(106)51(33(2)3)85-54(98)36(70)20-26-112-6)63(107)80-39(16-9-11-22-69)65(109)87-24-13-18-45(87)60(104)75-30-48(92)77-43(31-89)58(102)76-35(5)53(97)81-40(27-47(71)91)56(100)79-38(15-8-10-21-68)64(108)88-25-14-19-46(88)61(105)84-44(32-90)59(103)82-41(28-49(93)94)57(101)83-42(66(110)111)29-50(95)96/h33-46,51-52,89-90H,7-32,68-70H2,1-6H3,(H2,71,91)(H,75,104)(H,76,102)(H,77,92)(H,78,106)(H,79,100)(H,80,107)(H,81,97)(H,82,103)(H,83,101)(H,84,105)(H,85,98)(H,86,99)(H,93,94)(H,95,96)(H,110,111)(H4,72,73,74)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,51-,52-/m0/s1 > GLXYOFXNKBTMQL-YKCHQESGSA-N > C67H115N21O23S > 1614.84 > 1613.819540221 > 29 > 227 > 0.9399611401434653 > 164.01616493049391 > 0 > 24 > 0 > 0 > (2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]hexanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-hydroxypropanamido]propanamido]-3-carbamoylpropanamido]hexanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-carboxypropanamido]butanedioic acid > -3.05 > -17.508603808106262 > -4.28 > 0 > 1 > 2 > 1 > 2.734433857530965 > -1.0008832060834305 > 11.883443181501912 > 725.2300000000001 > 404.29210000000023 > 53 > 0 > 8.56e-02 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 > DB16301 > investigational > Preimplantation factor > Synthetic PreImplantation Factor $$$$