0 B12R0.98 CSCCC(N)C(=O)NCC(=O)O MCULE-8367683849 [0,0,0,0,0,0|0,0,0]=0 1 B12R0.98 CSCC[C@H](N)C(=O)NCC(=O)O MCULE-1574422959 [0,0,0,0,0,0|0,0,0]=0 2 B12R0.98 [C@H](N)(CCSC)C(=O)NCC(=O)O MCULE-5828417600 [0,0,0,0,0,0|0,0,0]=0 3 B11R0.11 C=CCOC(=O)[C@@H](N)CCSC MCULE-5823564209 [1,0,0,0,0,0|2,0,0]=3 4 B11R0.11 C=CCOC(=O)[C@@H](N)CCSC MCULE-7442118411 [1,0,0,0,0,0|2,0,0]=3 5 B11R0.11 C=CCOC(=O)[C@@H](N)CCSC MCULE-8729684781 [1,0,0,0,0,0|2,0,0]=3 6 B11R0.11 C=CCOC(=O)[C@@H](N)CCSC MCULE-9056107478 [1,0,0,0,0,0|2,0,0]=3 7 B11R0.46 C#CCCCC(=O)NCC(=O)O MCULE-4373948565 [1,0,0,0,0,0|1,0,1]=3 8 B11R0.46 CCCCCC(=O)CCC(=O)O MCULE-5964650416 [1,0,0,0,0,0|2,0,0]=3 9 B11R0.46 CCCCCC(=O)NCC(=O)O MCULE-3960557642 [1,0,0,0,0,0|1,0,0]=2 10 B11R0.46 CCCCNC(=O)CCC(=O)O MCULE-8929331080 [1,0,0,0,0,0|3,0,0]=4 11 B11R0.46 COCCNC(=O)CCC(=O)O MCULE-5237282596 [1,0,0,0,0,0|2,1,0]=4 12 B11R0.46 COCCOC(=O)CCC(=O)O MCULE-8329962069 [1,0,0,0,0,0|2,1,0]=4 13 B13R0.128 CSCCC(N)C(=O)NC(C)C(=O)O MCULE-4174697382 [0,1,0,0,0,0|0,0,0]=1 14 B13R0.349 NC(=O)CC[C@H](N)C(=O)NCC(=O)O MCULE-1174866613 [0,1,0,0,0,0|2,0,0]=3 15 B13R0.349 NC(CCC(=O)O)C(=O)NCC(=O)O MCULE-2316228429 [0,1,0,0,0,0|2,0,0]=3 16 B13R0.349 N[C@@H](CCC(=O)O)C(=O)NCC(=O)O MCULE-1765614088 [0,1,0,0,0,0|2,0,0]=3 17 B13R0.349 N[C@@H](CCC(=O)O)C(=O)NCC(=O)O MCULE-2342604137 [0,1,0,0,0,0|2,0,0]=3 18 B13R1.45 O=C(O)CCC(=O)C1CCCCC1 MCULE-1493453185 [0,0,0,1,0,0|3,0,0]=4 19 B13R1.45 O=C(O)CNC(=O)C1CCCCC1 MCULE-3210620044 [0,0,0,1,0,0|2,0,0]=3 20 B13R1.45 O=C(O)CNC(=O)C1CCOCC1 MCULE-9860018554 [0,0,0,1,0,0|1,1,0]=3 21 B13R1.45 O=C(O)COC(=O)C1CCCCC1 MCULE-8130083457 [0,0,0,1,0,0|3,0,0]=4 22 B13R1.129 O=C(O)CNC(=O)[C@@H]1CCC(=O)N1 MCULE-1442775798 [0,0,0,1,0,0|2,0,0]=3 23 B13R1.562 CCCCC1CC(OC1=O)C(=O)O MCULE-5597519105 [0,0,0,1,0,0|3,0,0]=4 24 B13R1.3499 O=C(O)CN1CCCCC(=O)C1=O MCULE-5040109765 [0,0,0,1,0,0|2,0,1]=4 25 B10R0.19 CCOC(=O)C(N)CCSC MCULE-3027327514 [2,0,0,0,0,0|1,0,1]=4 26 B10R0.19 CCOC(=O)C(N)CCSC MCULE-5873613959 [2,0,0,0,0,0|1,0,1]=4 27 B10R0.19 CCOC(=O)C(N)CCSC MCULE-6683307625 [2,0,0,0,0,0|1,0,1]=4 28 B10R0.19 CCOC(=O)C(N)CCSC MCULE-9963255300 [2,0,0,0,0,0|1,0,1]=4 29 B10R0.19 CCOC(=O)[C@H](N)CCSC MCULE-2603296581 [2,0,0,0,0,0|1,0,1]=4 30 B10R0.19 CCOC(=O)[C@H](N)CCSC MCULE-6126904564 [2,0,0,0,0,0|1,0,1]=4 31 B10R0.19 CCOC(=O)[C@H](N)CCSC MCULE-6254414481 [2,0,0,0,0,0|1,0,1]=4 32 B10R0.19 CCOC(=O)[C@H](N)CCSC MCULE-6350339090 [2,0,0,0,0,0|1,0,1]=4 33 B10R0.19 [C@H](N)(CCSC)C(=O)OCC MCULE-4024487209 [2,0,0,0,0,0|1,0,1]=4 34 B10R0.19 [C@H](N)(CCSC)C(=O)OCC MCULE-4906972094 [2,0,0,0,0,0|1,0,1]=4 35 B10R0.19 [C@H](N)(CCSC)C(=O)OCC MCULE-5780620225 [2,0,0,0,0,0|1,0,1]=4 36 B10R0.19 [C@H](N)(CCSC)C(=O)OCC MCULE-6331108043 [2,0,0,0,0,0|1,0,1]=4 37 B10R0.4 CCCCC/C=C/CC(=O)O MCULE-1378284129 [2,0,0,0,0,0|2,0,0]=4 38 B10R0.4 CCCCCC=CCC(=O)O MCULE-5507503933 [2,0,0,0,0,0|2,0,0]=4 39 B10R0.4 CCCCCCNCC(=O)O MCULE-3361498309 [2,0,0,0,0,0|1,0,1]=4 40 B10R0.4 CSCCCCCCC(=O)O MCULE-9976800222 [2,0,0,0,0,0|1,0,1]=4 41 B10R0.78 C=CCCC(=O)NCC(=O)O MCULE-4151301177 [2,0,0,0,0,0|0,0,2]=4 42 B10R0.78 CC=CCC(=O)NCC(=O)O MCULE-8072831514 [2,0,0,0,0,0|0,0,2]=4 43 B10R0.78 CCCCC(=O)CCC(=O)O MCULE-7337930692 [2,0,0,0,0,0|1,0,0]=3 44 B10R0.78 CCCCC(=O)NCC(=O)O MCULE-9839707919 [2,0,0,0,0,0|0,0,0]=2 45 B10R0.78 CCCCS(=O)CCC(=O)O MCULE-7420971633 [2,0,0,0,0,0|2,0,0]=4 46 B10R0.78 CCCNC(=O)CCC(=O)O MCULE-3093591706 [2,0,0,0,0,0|2,0,0]=4 47 B10R0.57 CC(CS)C(=O)NCC(=O)O MCULE-4747840264 [2,0,0,0,0,0|1,0,0]=3 48 B10R0.57 CCC(C)C(=O)NCC(=O)O MCULE-9921017610 [2,0,0,0,0,0|1,0,0]=3 49 B10R0.57 CC[C@H](N)C(=O)NCC(=O)O MCULE-4271533887 [2,0,0,0,0,0|0,0,0]=2 50 B10R0.57 CC[C@H](N)C(=O)NCC(=O)O MCULE-5443625025 [2,0,0,0,0,0|0,0,0]=2 51 B10R0.57 NC(CO)C(=O)NCC(=O)O MCULE-5910324391 [2,0,0,0,0,0|0,1,0]=3 52 B10R0.57 NC(CS)C(=O)NCC(=O)O MCULE-5948849786 [2,0,0,0,0,0|0,0,0]=2 53 B10R0.57 N[C@@H](CO)C(=O)NCC(=O)O MCULE-7361409108 [2,0,0,0,0,0|0,1,0]=3 54 B10R0.57 N[C@@H](CO)C(=O)NCC(=O)O MCULE-8884104065 [2,0,0,0,0,0|0,1,0]=3 55 B10R0.57 N[C@@H](CS)C(=O)NCC(=O)O MCULE-1642629130 [2,0,0,0,0,0|0,0,0]=2 56 B10R0.57 N[C@@H](CS)C(=O)NCC(=O)O MCULE-2192958037 [2,0,0,0,0,0|0,0,0]=2 57 B10R0.57 N[C@@H](CS)C(=O)NCC(=O)O MCULE-6747357474 [2,0,0,0,0,0|0,0,0]=2 58 B10R0.57 N[C@@H](CS)C(=O)NCC(=O)O MCULE-6862327950 [2,0,0,0,0,0|0,0,0]=2 59 B12R0.123 CCCCCC(=O)NC(C)C(=O)O MCULE-5820006482 [1,1,0,0,0,0|1,0,0]=3 60 B12R0.255 CCCCCCC(=O)CCC(=O)O MCULE-1506437124 [1,1,0,0,0,0|2,0,0]=4 61 B12R0.255 COCCCNC(=O)CCC(=O)O MCULE-2235611201 [1,1,0,0,0,0|1,1,0]=4 62 B12R0.645 COCCCS(=O)(=O)NCC(=O)O MCULE-5109587033 [1,1,0,0,0,0|1,1,0]=4 63 B12R0.76 C#CC[C@@H](N)C(=O)N[C@H](C)C(=O)O MCULE-4502175113 [1,1,0,0,0,0|0,0,2]=4 64 B12R0.76 C#CC[C@@H](N)C(=O)N[C@H](C)C(=O)O MCULE-5760423032 [1,1,0,0,0,0|0,0,2]=4 65 B12R0.88 CCC(C)C(N)C(=O)NCC(=O)O MCULE-4944653147 [1,1,0,0,0,0|0,0,0]=2 66 B12R0.88 CC[C@H](C)[C@H](N)C(=O)NCC(=O)O MCULE-1797638599 [1,1,0,0,0,0|0,0,0]=2 67 B12R0.88 CC[C@H](C)[C@H](N)C(=O)NCC(=O)O MCULE-2901789442 [1,1,0,0,0,0|0,0,0]=2 68 B12R0.193 CCCC(C)C(=O)NCC(=O)OC MCULE-4323837381 [1,1,0,0,0,0|1,0,0]=3 69 B12R0.258 CC(C)CC(N)C(=O)NCC(=O)O MCULE-6063747297 [1,1,0,0,0,0|0,0,0]=2 70 B12R0.258 CC(C)C[C@@H](N)C(=O)NCC(=O)O MCULE-7123495359 [1,1,0,0,0,0|0,0,0]=2 71 B12R0.258 CC(C)C[C@@H](N)C(=O)NCC(=O)O MCULE-8030943477 [1,1,0,0,0,0|0,0,0]=2 72 B12R0.258 CC(C)C[C@H](N)C(=O)NCC(=O)N MCULE-1536600244 [1,1,0,0,0,0|1,0,0]=3 73 B12R0.258 CC(C)C[C@H](N)C(=O)NCC(=O)N MCULE-6501217062 [1,1,0,0,0,0|1,0,0]=3 74 B12R0.258 CC(C)C[C@H](N)C(=O)NCC(=O)N MCULE-8726419838 [1,1,0,0,0,0|1,0,0]=3 75 B12R0.258 CC(C)C[C@H](N)C(=O)NCC(=O)N MCULE-8897729569 [1,1,0,0,0,0|1,0,0]=3 76 B12R0.258 CC(C)C[C@H](N)C(=O)NCC(=O)O MCULE-5516975655 [1,1,0,0,0,0|0,0,0]=2 77 B12R0.258 CC(C)C[C@H](N)C(=O)NCC(=O)O MCULE-9187270553 [1,1,0,0,0,0|0,0,0]=2 78 B12R0.258 NC(CC(=O)O)C(=O)NCC(=O)O MCULE-3453286522 [1,1,0,0,0,0|0,1,1]=4 79 B12R0.258 N[C@@H](CC(=O)O)C(=O)NCC(=O)O MCULE-8017213724 [1,1,0,0,0,0|0,1,1]=4 80 B12R1.30 C=CCNC(=O)C1CCCCN1 MCULE-1658251184 [1,0,0,1,0,0|2,0,0]=4 81 B12R1.30 C=CCNC(=O)C1CCCCN1 MCULE-7650439219 [1,0,0,1,0,0|2,0,0]=4 82 B12R1.30 O=C(NCCO)C1CCCCN1 MCULE-2590309633 [1,0,0,1,0,0|1,0,1]=4 83 B12R1.30 O=C(NCCO)C1CCCCN1 MCULE-4913405302 [1,0,0,1,0,0|1,0,1]=4 84 B12R1.54 O=C(O)CCC(=O)C1CCCC1 MCULE-4029687060 [1,0,0,1,0,0|2,0,0]=4 85 B12R1.54 O=C(O)CNC(=O)C1CCCC1 MCULE-5901743102 [1,0,0,1,0,0|1,0,0]=3 86 B12R1.54 O=C(O)CNC(=O)C1CCCN1 MCULE-2546184536 [1,0,0,1,0,0|2,0,0]=4 87 B12R1.54 O=C(O)CNC(=O)C1CCCN1 MCULE-2792491122 [1,0,0,1,0,0|2,0,0]=4 88 B12R1.54 O=C(O)CNC(=O)C1CCCN1 MCULE-8271425146 [1,0,0,1,0,0|2,0,0]=4 89 B12R1.54 O=C(O)CNC(=O)N1CCCC1 MCULE-6168104689 [1,0,0,1,0,0|2,0,0]=4 90 B12R1.54 O=C(O)CNC(=O)[C@@H]1CCCN1 MCULE-4827070383 [1,0,0,1,0,0|2,0,0]=4 91 B12R1.54 O=C(O)CNC(=O)[C@@H]1CCCN1 MCULE-6361365161 [1,0,0,1,0,0|2,0,0]=4 92 B12R1.54 O=C(O)CNC(=O)[C@@H]1CCCN1 MCULE-6977728516 [1,0,0,1,0,0|2,0,0]=4 93 B12R1.54 O=C(O)CNC(=O)[C@@H]1CCCN1 MCULE-9789324517 [1,0,0,1,0,0|2,0,0]=4 94 B12R1.210 NC(=O)CN1CCCCCC1=O MCULE-9568515179 [1,0,0,1,0,0|2,0,0]=4 95 B12R1.210 O=C(O)CN1CCCCCC1=O MCULE-8200254471 [1,0,0,1,0,0|1,0,0]=3 96 B12R1.1009 O=C(O)CN1C(=O)CCCC1=O MCULE-8976426807 [1,0,0,1,0,0|2,0,0]=4 97 B12R1.1011 O=C1CCCCCC(C1)C(=O)O MCULE-3072060660 [1,0,0,1,0,0|2,0,0]=4 98 B12R1.1343 O=C(O)CNC1=NCCCCC1 MCULE-2991973710 [1,0,0,1,0,0|2,0,0]=4 99 B12R1.337 CSCCC1NC(CS1)C(=O)O MCULE-3846304676 [1,0,0,1,0,0|2,0,0]=4 100 B14R1.160 CC1CCCCC1C(=O)NCC(=O)O MCULE-9422674628 [0,0,0,1,0,1|2,0,0]=4 101 B14R1.423 O=C(O)CNC(=O)CC1CCCCC1 MCULE-6241886212 [0,0,0,1,0,1|2,0,0]=4 102 B14R1.423 O=C(O)CNC(=O)NC1CCCCC1 MCULE-8014113453 [0,0,0,1,0,1|2,0,0]=4 103 B14R1.420 O=C(O)CCNC(=O)C1CCCCC1 MCULE-6454839495 [0,0,0,1,0,1|2,0,0]=4 104 B14R1.420 O=C(O)CCNC(=O)C1CCOCC1 MCULE-4192648222 [0,0,0,1,0,1|1,1,0]=4 105 B14R1.163 COC(=O)CNC(=O)C1CCCCN1 MCULE-1639190107 [0,1,0,1,0,0|1,0,0]=3 106 B14R1.163 COC(=O)CNC(=O)C1CCCCN1 MCULE-8482347534 [0,1,0,1,0,0|1,0,0]=3 107 B14R1.163 COC(=O)CNC(=O)C1CCNCC1 MCULE-3403360736 [0,1,0,1,0,0|2,0,0]=4 108 B14R1.163 COC(=O)CNC(=O)C1CSCCN1 MCULE-1631254794 [0,1,0,1,0,0|2,0,0]=4 109 B14R1.415 CC(NC(=O)C1CCCCC1)C(=O)O MCULE-3524379546 [0,1,0,1,0,0|2,0,0]=4 110 B14R1.415 CC(NC(=O)C1CCOCC1)C(=O)O MCULE-1192145327 [0,1,0,1,0,0|1,1,0]=4 111 B14R1.415 C[C@@H](NC(=O)[C@H]1CCCCN1)C(=O)N MCULE-4154924259 [0,1,0,1,0,0|2,0,0]=4 112 B14R1.415 C[C@H](NC(=O)C1CCCCC1)C(=O)O MCULE-9220818468 [0,1,0,1,0,0|2,0,0]=4 113 B14R1.4267 C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O MCULE-1831387708 [0,1,0,1,0,0|2,0,0]=4 114 B14R1.4267 C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O MCULE-9690142897 [0,1,0,1,0,0|2,0,0]=4 115 B14R1.678 CC1CCC(CC1)C(=O)NCC(=O)O MCULE-4809243891 [0,1,0,1,0,0|2,0,0]=4 116 B14R1.3595 COC1CCCCN(C1=O)CC(=O)O MCULE-6620729640 [0,1,0,1,0,0|2,0,0]=4 117 B14R1.417 CN(CC(=O)O)C(=O)C1CCCCC1 MCULE-7437960974 [0,1,0,1,0,0|2,0,0]=4 118 B14R1.417 CN(CC(=O)O)C(=O)C1CCOCC1 MCULE-3569950027 [0,1,0,1,0,0|1,1,0]=4 119 B14R1.5886 CC1(CSSC[C@H](NC1=O)C(=O)O)C MCULE-3252365974 [0,1,0,1,0,0|2,0,0]=4 120 B10R0.6 CCCCCC(=O)CC(=O)C MCULE-8236892696 [1,0,0,0,1,0|2,0,0]=4