0 B4R0.1 CN(N)C=O D74578 [1,0,0,0,0,0|2,0,0]=3 1 B6R0.3 C=C[C@@H](C)[C@H](C)O E71487 [0,1,0,0,0,0|1,0,2]=4 2 B6R0.3 C=C[C@@H](C)[C@H](C)O E71488 [0,1,0,0,0,0|1,0,2]=4 3 B6R1.2 CC1=NNCC1 D76466 [0,0,0,1,0,0|2,0,1]=4 4 B6R1.2 NC1=COC=C1 AC9528 [0,0,0,1,0,0|1,0,2]=4 5 B6R1.4 NN1CCC1=O 33382 [0,0,0,1,0,0|2,0,1]=4 6 B6R1.4 N[C@H]1CCC1=O AT24523 [0,0,0,1,0,0|1,0,2]=4 7 B6R1.4 O=C1CC[C@@H]1O 94997 [0,0,0,1,0,0|1,0,2]=4 8 B6R1.6 O=CC1CSC1 AT24592 [0,0,0,1,0,0|1,0,2]=4 9 B6R1.7 CC1(C=O)CC1 90939 [0,0,0,1,0,0|0,0,2]=3 10 B6R1.8 C[C@H]1C[C@@H]1C=O AT23548 [0,0,0,1,0,0|0,0,2]=3 11 B6R1.8 O=CC1CC1Cl C77400 [0,0,0,1,0,0|1,0,2]=4 12 B3R0.2 C[13C](=O)[O-] 41466 [2,0,0,0,0,0|1,0,0]=3 13 B3R0.2 O=[13C]([O-])[O-] 41464 [2,0,0,0,0,0|2,0,0]=4 14 B3R0.2 [13CH3]C(=O)[O-] 41465 [2,0,0,0,0,0|1,0,0]=3 15 B3R0.2 [13CH3][13C](=O)O 41419 [2,0,0,0,0,0|1,0,0]=3 16 B3R0.2 [13CH3][13C](=O)[O-] 41460 [2,0,0,0,0,0|1,0,0]=3 17 B5R0.1 C=C(C)C#CC AT18764 [1,1,0,0,0,0|0,0,1]=3 18 B5R0.1 C[S@](=O)CCN AT24515 [1,1,0,0,0,0|1,0,1]=4 19 B5R0.5 CC(=O)[C@H](C)N 91521 [1,1,0,0,0,0|0,0,1]=3 20 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [1,1,0,0,0,0|1,0,1]=4 21 B5R0.2 CCOCC=O AT18655 [1,1,0,0,0,0|0,0,2]=4 22 B5R0.2 N#C\C=C\CBr AT10435 [1,1,0,0,0,0|1,0,1]=4 23 B5R0.2 O=CCCCBr AT24507 [1,1,0,0,0,0|0,0,2]=4 24 B7R0.2 CN[C@@H](C)CC(=O)O D72538 [0,2,0,0,0,0|1,0,1]=4 25 B7R0.3 C\C=C(/C)CCCC T72329 [0,2,0,0,0,0|1,0,1]=4 26 B7R0.5 C\C=C\[C@H](C)C(=O)O AC9353 [0,2,0,0,0,0|0,0,1]=3 27 B7R0.10 CON(C)C(=O)CF 78564 [0,2,0,0,0,0|2,0,0]=4 28 B7R0.13 CC[C@](C)(O)C(=O)O D78566 [0,2,0,0,0,0|0,0,2]=4 29 B7R0.15 CO[C@@H](CN)C(=O)O E72815 [0,2,0,0,0,0|1,0,1]=4 30 B7R0.16 C[C@H](N)[C@@H](C)C(=O)O 75053 [0,2,0,0,0,0|0,0,2]=4 31 B7R1.1 COC1=CNN=C1 AT16003 [0,1,0,1,0,0|2,0,0]=4 32 B7R1.1 NCC1=CON=C1 P10602 [0,1,0,1,0,0|1,0,1]=4 33 B7R1.1 O=CC1=CC=NO1 C73163 [0,1,0,1,0,0|1,0,1]=4 34 B7R1.1 O=CC1=NNC=N1 C15565 [0,1,0,1,0,0|2,0,0]=4 35 B7R1.1 O=CC1=NON=C1 D74167 [0,1,0,1,0,0|2,0,0]=4 36 B7R1.1 O=CC1=NSN=C1 AT12124 [0,1,0,1,0,0|2,0,0]=4 37 B7R1.1 O=C[C@@H]1CCCO1 98506 [0,1,0,1,0,0|0,0,2]=4 38 B7R1.1 O=C[C@@H]1CCCO1 98507 [0,1,0,1,0,0|0,0,2]=4 39 B7R1.1 O=C[C@H]1CCOC1 58457 [0,1,0,1,0,0|0,0,2]=4 40 B7R1.1 O=C[C@H]1CCOC1 58458 [0,1,0,1,0,0|0,0,2]=4 41 B7R1.2 CC1=CC=C(N)S1 32908 [0,1,0,1,0,0|1,0,1]=4 42 B7R1.2 CC1=CN(N)C=C1 AT24000 [0,1,0,1,0,0|1,0,1]=4 43 B7R1.2 CC1=CN=C(Br)O1 F20659 [0,1,0,1,0,0|2,0,0]=4 44 B7R1.2 CC1=CN=C(N)N1 28111 [0,1,0,1,0,0|2,0,0]=4 45 B7R1.2 CC1=COC(Cl)=N1 AT18557 [0,1,0,1,0,0|1,0,1]=4 46 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [0,1,0,1,0,0|1,0,1]=4 47 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [0,1,0,1,0,0|1,0,1]=4 48 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [0,1,0,1,0,0|1,0,1]=4 49 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [0,1,0,1,0,0|1,0,1]=4 50 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [0,1,0,1,0,0|1,0,1]=4 51 B7R1.2 O=C1CSC(=O)C1 AT24293 [0,1,0,1,0,0|2,0,0]=4 52 B7R1.4 CC1=C(Br)N=CO1 AT18589 [0,1,0,1,0,0|1,0,1]=4 53 B7R1.4 CC1=C(Br)N=CO1 AT26832 [0,1,0,1,0,0|1,0,1]=4 54 B7R1.4 CC1=C(Br)OC=N1 AT18669 [0,1,0,1,0,0|1,0,1]=4 55 B7R1.4 CC1=C(Br)OC=N1 AT18693 [0,1,0,1,0,0|1,0,1]=4 56 B7R1.4 CC1=C(Br)SN=C1 C15876 [0,1,0,1,0,0|1,1,0]=4 57 B7R1.4 CC1=C(N)C=CS1 86771 [0,1,0,1,0,0|1,0,1]=4 58 B7R1.4 CC1=C(N)C=CS1 AT25979 [0,1,0,1,0,0|1,0,1]=4 59 B7R1.4 CC1=C(N)SN=C1 AT21117 [0,1,0,1,0,0|1,1,0]=4 60 B7R1.4 CC1=C(O)C=CS1 AT26691 [0,1,0,1,0,0|0,0,2]=4 61 B7R1.4 CC1=CON=C1Br 95082 [0,1,0,1,0,0|1,0,1]=4 62 B7R1.4 C[C@@H]1NCCC1=O AT25613 [0,1,0,1,0,0|0,0,2]=4 63 B7R1.4 C[C@H]1CCNC1=O D72756 [0,1,0,1,0,0|0,0,2]=4 64 B7R1.4 O=C1CCNC1=O AT24684 [0,1,0,1,0,0|1,0,1]=4 65 B7R1.10 CO[C@H]1CC(=O)N1 D72811 [0,1,0,1,0,0|1,0,1]=4 66 B7R1.10 CSC1CC(=O)C1 AT20150 [0,1,0,1,0,0|1,0,1]=4 67 B7R1.22 O=CC(=O)C1CC1 D74797 [0,1,0,1,0,0|1,0,1]=4 68 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12316 [0,1,0,1,0,0|0,0,2]=4 69 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12373 [0,1,0,1,0,0|0,0,2]=4 70 B7R1.17 CC1(C)CCC1=O P17178 [0,1,0,1,0,0|0,0,2]=4 71 B7R1.17 CC1(C)OCC1=O P17179 [0,1,0,1,0,0|1,0,1]=4 72 B7R1.18 NC(=O)N1CCC1 D77052 [0,1,0,1,0,0|1,0,1]=4 73 B7R1.18 NC(=O)[C@@H]1CCN1 AT22807 [0,1,0,1,0,0|1,0,1]=4 74 B7R1.19 C[C@@]1(C(=O)O)CO1 C90594 [0,1,0,1,0,0|1,0,1]=4 75 B7R1.29 COC1(C=O)CC1 D74324 [0,1,0,1,0,0|0,0,2]=4