0 B5R0.1 CC(=O)CCO CS-0044370 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 CC(=O)\C=N\O CS-0047592 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.1 CCOC(C)=N CS-W008601 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.1 N#CCC(N)=O CS-0006665 [0,0,0,0,0,0|3,0,1]=4 4 B4R0.1 CC(=O)NN CS-D1403 [1,0,0,0,0,0|2,0,0]=3 5 B4R0.1 COC(=N)N CS-W019574 [1,0,0,0,0,0|2,0,1]=4 6 B4R0.1 NCC(N)=O CS-W019695 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.2 C=CCON CS-0010194 [1,0,0,0,0,0|3,0,0]=4 8 B6R0.1 CCOC(=O)CN CS-W020007 [0,1,0,0,0,0|0,0,2]=3 9 B6R0.1 CCO\C(C)=N\O CS-W013688 [0,1,0,0,0,0|0,0,3]=4 10 B6R0.1 COC(=O)CC#N CS-W016657 [0,1,0,0,0,0|2,0,1]=4 11 B6R0.1 COC(=O)CCS CS-0000049 [0,1,0,0,0,0|2,0,1]=4 12 B6R0.1 COC(=O)OCCl CS-0067504 [0,1,0,0,0,0|1,0,1]=3 13 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0035190 [0,1,0,0,0,0|1,0,1]=3 14 B6R0.2 CC(=O)\C=C(\C)[O-] CS-W020773 [0,1,0,0,0,0|1,0,1]=3 15 B6R0.2 C\C(O)=N\C(=N)N CS-W007823 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.2 N=C(N)CC(N)=O CS-W018503 [0,1,0,0,0,0|3,0,0]=4 17 B6R0.3 CC(=O)\C(C)=N\O CS-0015129 [0,1,0,0,0,0|3,0,0]=4 18 B6R0.4 CC(=O)CCCCl CS-W013569 [0,1,0,0,0,0|1,0,2]=4 19 B6R0.4 CC(=O)OCCBr CS-W007598 [0,1,0,0,0,0|0,0,2]=3 20 B6R0.4 CCCOC(N)=O CS-W019060 [0,1,0,0,0,0|1,0,2]=4 21 B6R1.2 BrC1=CC=CS1 CS-W020109 [0,0,0,1,0,0|1,1,1]=4 22 B6R1.2 CC1=CN=CN1 CS-D1459 [0,0,0,1,0,0|3,0,0]=4 23 B6R1.2 CC1=CNC=C1 CS-W016682 [0,0,0,1,0,0|3,0,0]=4 24 B6R1.2 CC1=NC=CN1 CS-W019983 [0,0,0,1,0,0|2,0,0]=3 25 B6R1.2 IC1=CC=CS1 CS-W007589 [0,0,0,1,0,0|1,1,1]=4 26 B6R1.2 NC1=NC=CO1 CS-D0841 [0,0,0,1,0,0|2,0,0]=3 27 B6R1.2 O=C1CCSC1 CS-W011310 [0,0,0,1,0,0|2,0,1]=4 28 B6R1.2 O=C1OCCO1 CS-0017611 [0,0,0,1,0,0|1,0,2]=4 29 B3R0.2 CC(=O)O CS-W019776 [2,0,0,0,0,0|0,0,0]=2 30 B3R0.2 CC(=O)[O-] CS-0082496 [2,0,0,0,0,0|0,0,1]=3 31 B3R0.2 CC(=O)[O-] CS-0084525 [2,0,0,0,0,0|0,0,1]=3 32 B3R0.2 CC(=O)[O-] CS-W002072 [2,0,0,0,0,0|0,0,1]=3 33 B3R0.2 CC(=O)[O-] CS-W004700 [2,0,0,0,0,0|0,0,1]=3 34 B3R0.2 CC(=O)[O-] CS-W020594 [2,0,0,0,0,0|0,0,1]=3 35 B3R0.2 O=C([O-])[O-] CS-B1715 [2,0,0,0,0,0|1,0,1]=4 36 B3R0.2 O=C([O-])[O-] CS-W008901 [2,0,0,0,0,0|1,0,1]=4 37 B5R0.3 C=C[C@H](N)CO CS-0088065 [1,1,0,0,0,0|1,0,1]=4 38 B5R0.3 CNC(=O)CBr CS-0023001 [1,1,0,0,0,0|1,0,1]=4 39 B5R0.3 CNC(=O)CCl CS-W007769 [1,1,0,0,0,0|1,0,1]=4 40 B5R0.3 COC(=O)CN CS-W018508 [1,1,0,0,0,0|0,0,1]=3 41 B5R0.3 COC(=O)NN CS-0015902 [1,1,0,0,0,0|1,0,1]=4 42 B5R0.4 COS(C)(=O)=O CS-W004702 [1,1,0,0,0,0|1,0,1]=4 43 B5R0.5 O=C([O-])C(=O)[O-] CS-W022571 [1,1,0,0,0,0|2,0,0]=4 44 B5R0.2 C=CCCCO CS-W011355 [1,1,0,0,0,0|1,0,1]=4 45 B7R0.2 CCC(=O)CC(C)=O CS-W023089 [0,2,0,0,0,0|1,0,1]=4 46 B7R0.2 COC(=O)CC(N)=O CS-W022821 [0,2,0,0,0,0|2,0,0]=4 47 B7R0.2 COC(=O)\C=C(\C)N CS-W016602 [0,2,0,0,0,0|1,0,1]=4 48 B7R0.3 COC(=O)\C=C\CBr CS-W008761 [0,2,0,0,0,0|1,0,1]=4 49 B7R0.3 CO\C=C\C(=O)OC CS-0076974 [0,2,0,0,0,0|1,0,1]=4 50 B7R0.5 CCOC(=O)C(C)Br CS-0009888 [0,2,0,0,0,0|0,0,2]=4 51 B7R0.5 [C@H](C)(O)C(=O)OCC CS-W013602 [0,2,0,0,0,0|0,0,2]=4 52 B7R0.5 [C@H](N)(CC=C)C(=O)O CS-W013622 [0,2,0,0,0,0|2,0,0]=4 53 B7R0.6 CC(=O)CCC(C)=O CS-D1203 [0,2,0,0,0,0|1,0,1]=4 54 B7R1.1 CCC1=NC=CN1 CS-W013728 [0,1,0,1,0,0|2,0,0]=4 55 B7R1.1 CNC1=NC=CS1 CS-W006616 [0,1,0,1,0,0|1,1,0]=4 56 B7R1.1 O=CC1=CC=CS1 CS-W013657 [0,1,0,1,0,0|0,1,1]=4 57 B7R1.1 O=CC1=NC=CO1 CS-W006539 [0,1,0,1,0,0|1,0,0]=3 58 B7R1.1 OCC1=CC=CS1 CS-0022380 [0,1,0,1,0,0|1,1,0]=4 59 B7R1.2 CC1=CC(O)=NO1 CS-W011330 [0,1,0,1,0,0|2,0,0]=4 60 B7R1.2 CC1=CC=C(C)N1 CS-W011343 [0,1,0,1,0,0|2,0,0]=4 61 B7R1.2 CC1=CSC(C)=N1 CS-W013648 [0,1,0,1,0,0|1,1,0]=4 62 B7R1.2 CC1=NN=C(Br)O1 CS-0079631 [0,1,0,1,0,0|2,0,0]=4 63 B7R1.2 CC1=NOC(N)=C1 CS-M0240 [0,1,0,1,0,0|2,0,0]=4 64 B7R1.2 NC1=NC(=O)CS1 CS-W005207 [0,1,0,1,0,0|2,0,0]=4 65 B7R1.2 N[C@H]1COC(=O)C1 CS-B1346 [0,1,0,1,0,0|0,0,2]=4 66 B7R1.2 O=C1CNC(=O)N1 CS-W011328 [0,1,0,1,0,0|2,0,0]=4 67 B7R1.2 O=C1CNC(=O)O1 CS-W011320 [0,1,0,1,0,0|1,0,0]=3 68 B7R1.2 O=C1CSC(=O)N1 CS-W019917 [0,1,0,1,0,0|2,0,0]=4 69 B7R1.2 O=C1CSC(=S)N1 CS-W011081 [0,1,0,1,0,0|2,0,0]=4 70 B7R1.3 O=C1C=CC=NN1 CS-D0990 [0,1,0,1,0,0|1,0,1]=4 71 B7R1.3 O=C1CCCOC1 CS-D1576 [0,1,0,1,0,0|0,0,2]=4 72 B7R1.4 [C@@H]1(N)CCOC1=O CS-W011054 [0,1,0,1,0,0|0,0,2]=4 73 B7R1.4 [C@H]1(N)CCOC1=O CS-W016516 [0,1,0,1,0,0|0,0,2]=4