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126
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 2, 5, 5, 6, 6, 7, 6, 8, 8, 9, 8, 10, 10, 11, 10, 1 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 2, 6, 5, 7, 6, 8, 6, 9, 8, 10, ...
3956756
O[C@@H]1[C@@H](CF)O[C@@H](O)[C@H](O)[C@H]1O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 3, 6, 6, 7, 6, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 1, 12, 8 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 3, 7, 6, 8...
5374243
O=C1N[C@@H](CO)C(=O)N2CCC[C@@H]12
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 1, 10, 10, 11, 11, 12, 12, 13, 8, 3, 13, 11 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, ...
95117666
O=C(C[C@H]1NCCNC1=O)NC1CC1
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 4 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 6, 8, 7, 4, 8 ] ]
5502357
NC(=O)Cc1nnn[nH]1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 4, 6, 6, 7, 3, 8, 8, 9, 8, 10, 10, 11, 10, 1 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 4, 7, 6, 8, 3, 9, 8, 10, ...
100006137
O=C1O[C@@H]([C@H](O)CO)C(O)=C1O
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 4, 5, 4, 6, 6, 7, 6, 1 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 4, 6, 4, 7, 6, 1, 6 ] ]
100018661
Nc1c(N)c(=O)c1=O
[ [ 0, 1, 1, 2, 1, 3 ], [ 1, 0, 2, 1, 3, 1 ] ]
1857524260
O[Cl+2](O)O
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 6 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 4, 6, 5, 7, 6, 8, 7, 9, 8, 6, 9 ] ]
62809837
CNC(=O)COC1CNC1
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 3, 6, 6, 7 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 3, 7, 6 ] ]
95635072
CN(C)C(CO)CO
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 1, 5, 5, 6, 5, 7, 5, 8 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 1, 6, 5, 7, 5, 8, 5 ] ]
32005720
CN(CCO)S(C)(=O)=O
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 4, 5, 5, 6, 4, 7, 7, 8, 7, 9, 9, 10, 9, 11, 11, 12, 11, 1 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 4, 6, 5, 7, 4, 8, 7, 9, ...
164342
Cn1c(N)c(C=O)c(=O)n(C)c1=O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 1, 10, 5 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 6, 8, 7, 9, 8, 10, ...
75119100
O=S1(=O)CC[C@@H]2CNCCN21
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 5, 7, 4, 8, 8, 9, 9, 2 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 5, 8, 4, 9, 8, 2, 9 ] ]
39064300
NC[C@@H]1CC(C(N)=O)=NO1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 2, 5, 5, 6, 6, 7, 7, 2 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 2, 6, 5, 7, 6, 2, 7 ] ]
257829998
COC1(CO)CNC1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 2, 8, 8, 9, 9, 10, 10, 0, 7, 3 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 6, 8, 2, 9, 8, 10, ...
83339594
C1CN(c2nn[nH]n2)CCN1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 5, 7, 7, 8, 8, 9, 9, 1, 9, 4 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 5, 8, 7, 9, 8, 1, 9, 4, 9...
2597091
O[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 4, 5, 4, 6, 6, 7, 6, 8, 6, 9 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 4, 6, 4, 7, 6, 8, 6, 9, 6 ] ]
42537123
COC(=O)[C@@H](C)S(N)(=O)=O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 8, 3 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 6, 8, 7, 9, 8, 3, 8 ] ]
100191301
NC(=O)[C@@H]1CNCCC1=O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 4, 6, 6, 7, 7, 2 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 4, 7, 6, 2, 7 ] ]
12362904
OC[C@@H]1C[C@@H](O)CN1
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 5, 7, 7, 8, 7, 9, 9, 10, 9, 11, 11, 12, 11, 3 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 5, 8, 7, 9, ...
4097543
O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 6, 8, 8, 9, 8, 2 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 6, 8, 6, 9, 8, 2, 8 ] ]
4284522
OC[C@H]1OC=C[C@@H](O)[C@@H]1O
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 4, 5, 5, 6, 5, 7 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 4, 6, 5, 7, 5 ] ]
40448663
NC[C@H](N)CC(=O)O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 5, 7, 7, 8, 8, 9, 9, 10, 10, 3 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 5, 8, 7, 9, 8, 10, 9, 3, ...
1775953893
NC(=O)[C@H]1CC(=O)NCCN1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 3, 5, 1, 6, 6, 7, 6, 8, 6, 9 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 3, 6, 1, 7, 6, 8, 6, 9, 6 ] ]
4992804
CN(CC(=O)O)S(C)(=O)=O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 6 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 6, 8, 7, 9, 8, 10, ...
23363399
OCCNCCN1CCOCC1
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 5, 7, 7, 8, 8, 9, 9, 10, 9, 3 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 5, 8, 7, 9, 8, 10, 9, 3, ...
14451354
C[C@H](O)[C@H]1NC(=O)CNC1=O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 5, 7, 7, 8, 8, 9, 9, 10, 9, 11, 7, 1 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 5, 8, 7, 9, 8, 10, ...
1926703
CN1CCNC(=O)[C@@H]1CC(=O)O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 4, 6, 6, 7, 6, 8, 8, 9, 8, 10, 10, 11, 10, 12, 12, 13, 12, 3 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 4, 7, 6, ...
3197261
CC(=O)c1c(O)n(C)c(=O)n(C)c1=O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 4, 6, 6, 7, 6, 8, 8, 9, 8, 10, 10, 11, 10, 2 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 4, 7, 6, 8, 6, 9, 8, 10, ...
5131876
OC[C@H]1O[C@H](F)[C@H](O)[C@@H](O)[C@@H]1O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 1, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 6 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 1, 7, 6, 8, 7, 9, 8, 10, 9, 6, ...
306555013
O=S(=O)(CCO)c1nnc[nH]1
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 5 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 4, 6, 5, 7, 6, 8, 7, 9, 8, 10, ...
116321676
OC[C@H](O)CN1CCCNCC1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 5, 7, 7, 8, 7, 1 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 5, 8, 7, 1, 7 ] ]
21984663
Nc1ccnc(N)[n+]1[O-]
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 3, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 6 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 3, 6, 5, 7, 6, 8, 7, 9, 8, 10, ...
84444074
O=C(O)[C@@H](O)CN1CCOCC1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 4, 7, 7, 8, 8, 9, 9, 10, 8, 11, 11, 2 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 4, 8, 7, 9, 8, 10, ...
169743022
COB1OB(OC)OB(OC)O1
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 1, 5, 5, 6, 5, 7, 7, 8 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 1, 6, 5, 7, 5, 8, 7 ] ]
14590537
C[C@](O)(CO)[C@H](O)CO
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 4, 6, 6, 7, 7, 8, 7, 9 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 4, 7, 6, 8, 7, 9, 7 ] ]
4582770
NC(=O)NC(=O)NC(N)=O
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 4, 5, 5, 6, 6, 7, 7, 8, 7, 9, 9, 10 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 4, 6, 5, 7, 6, 8, 7, 9, 7, 10, 9 ] ]
40419388
COC(=O)CCNC(=O)CN
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 6, 8, 8, 9, 5, 1, 8, 3 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 6, 8, 6, 9, 8, 1, 5, 3, 8...
105417331
O=C1N[C@H]2C[C@H]1[C@H](O)[C@H]2O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 6, 9, 9, 1 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 6, 8, 7, 9, 6, 1, 9 ] ]
95973616
O=S1(=O)CCN[C@H](CO)C1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 5, 7 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 5 ] ]
19366971
NCCNCC(=O)O
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 4, 5, 5, 6, 6, 7, 5, 8, 8, 9, 9, 10, 10, 11, 11, 12, 6, 1, 12, 8, 11, 4 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 4, 6, 5, 7...
100467475
NN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 4, 5, 5, 6, 6, 7, 6, 8, 8, 9, 8, 10, 10, 11, 10, 2 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 4, 6, 5, 7, 6, 8, 6, 9, 8, 10, ...
4228313
OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 4, 6, 6, 7, 7, 8, 8, 9, 9, 10, 6, 1 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 4, 7, 6, 8, 7, 9, 8, 10, 9, 1, ...
35117072
O=C1CNC(=O)N1CCCO
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 8, 10, 10, 11, 10, 12 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 4, 6, 5, 7, 6, 8, 7, 9, 8, 10,...
1649339
CNC(=N)NCCC[C@@H](N)C(=O)O
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 1, 5, 5, 6, 6, 7, 7, 1 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 1, 6, 5, 7, 6, 1, 7 ] ]
34437010
NC1(C(=O)O)CNC1
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 5, 7, 7, 8, 8, 3 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 5, 8, 7, 3, 8 ] ]
3336078
NC(=O)[C@H]1C[C@@H](O)CN1
[ [ 0, 1, 1, 2, 1, 3, 1, 4, 4, 5, 5, 6, 6, 7, 5, 8, 8, 9, 8, 10 ], [ 1, 0, 2, 1, 3, 1, 4, 1, 5, 4, 6, 5, 7, 6, 8, 5, 9, 8, 10, 8 ] ]
6485195
CS(=O)(=O)N[C@@H](CO)C(=O)O
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 8, 10, 10, 11, 11, 12, 11, 6 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 4, 6, 5, 7, 6, 8, 7, 9,...
102669239
COC(=O)CN[C@@H]1CC(=O)NC1=O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 6 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 6, 8, 7, 9, 8, 10, ...
4124483
N=C(N)NCCN1CCOCC1
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 1, 5, 5, 6, 6, 7, 7, 8, 7, 9, 5, 10, 10, 11, 10, 12 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 1, 6, 5, 7, 6, 8, 7, 9, 7, 10,...
49614121
N[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 7, 1 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 6, 8, 7, 1, 7 ] ]
79064766
N[C@H]1COCOC[C@@H]1O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 5, 7, 5, 8, 8, 9, 9, 10, 10, 1, 9, 3 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 5, 8, 5, 9, 8, 10, ...
1610033
O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 3, 5, 5, 6, 6, 7, 7, 8, 7, 9, 9, 10, 10, 11, 11, 1, 10, 5 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 3, 6, 5, 7, 6, 8, 7, 9, ...
3174241
Nc1nc(N)n2nc(N)nc2n1
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 3, 5, 5, 6, 5, 7, 7, 8, 7, 9, 9, 10, 9, 11, 11, 12 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 3, 6, 5, 7, 5, 8, 7, 9, 7, 10, ...
100029045
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 4, 6, 6, 7, 6, 8, 8, 9, 8, 10, 10, 11, 10, 3 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 4, 7, 6, 8, 6, 9, 8, 10, ...
31415784
C[S@](=O)[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5 ] ]
65748091
O=[N+]([O-])NCCO
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 3, 5, 5, 6, 6, 7, 7, 8, 8, 9 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 3, 6, 5, 7, 6, 8, 7, 9, 8 ] ]
2035186
COC[C@H](O)CNCCO
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 5, 7, 4, 8, 8, 9, 8, 10, 10, 11, 11, 12, 11, 2 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 5, 8, 4, 9,...
3116874
COn1cc(C(C)=O)c(=O)[nH]c1=O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 5, 7, 7, 8, 8, 9, 8, 10, 10, 11, 11, 1, 10, 3 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 5, 8, 7, 9, ...
110456311
Nc1nc2[nH]c(N)cc(=O)n2n1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 4, 6, 6, 7, 4, 8, 8, 9, 8, 10, 10, 11, 10, 2 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 4, 7, 6, 8, 4, 9, 8, 10, ...
895037
OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 5, 7, 7, 8, 8, 9, 9, 1, 9, 4 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 5, 8, 7, 9, 8, 1, 9, 4, 9...
17141944
Nc1nnc2n(N)cnn12
[ [ 0, 1, 1, 2, 2, 3, 1, 4, 4, 5, 5, 6, 5, 7, 5, 8, 8, 1 ], [ 1, 0, 2, 1, 3, 2, 4, 1, 5, 4, 6, 5, 7, 5, 8, 5, 1, 8 ] ]
211866818
NC1(CO)CS(=O)(=O)C1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 4, 6, 6, 7, 7, 8, 8, 9 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 4, 7, 6, 8, 7, 9, 8 ] ]
1746317
O=COCC(O)COC=O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 3, 5, 5, 6, 6, 7, 6, 1 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 3, 6, 5, 7, 6, 1, 6 ] ]
2416860
O[C@H]1NC(=S)N[C@@H]1O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 6, 7, 6, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 3, 12, 8 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 6, 8...
169872777
O=[N+]([O-])C1=NNB(O)c2ccsc21
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 4, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 7, 1, 12, 8, 11, 6 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 4, 7...
4742504
O=C1NNC(=O)[C@H]2[C@H]1[C@@H]1C=C[C@H]2O1
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 4, 5, 5, 6, 6, 7, 6, 8, 8, 9, 9, 10, 10, 11, 10, 12, 12, 13, 12, 1, 9, 4 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 4, 6, 5, ...
197472675
CN1C(=O)[C@H]2NC(=O)N[C@H]2N(C)C1=O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 3, 5, 5, 6, 5, 7, 7, 8, 7, 9, 9, 10, 9, 11, 11, 12, 11, 2 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 3, 6, 5, 7, 5, 8, 7, 9, ...
18044205
COC1[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 8, 10, 10, 11, 11, 12, 12, 4, 12, 7 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 6, 8...
3830966
O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@H](O)CO[C@@H]12
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 4, 5, 5, 6, 6, 7, 7, 8, 7, 9, 9, 10, 9, 1, 8, 4 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 4, 6, 5, 7, 6, 8, 7, 9, 7, 10, ...
8681526
O[C@H]1[C@@H](O)[C@@H]2CO[C@@H](O2)[C@@H]1O
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 9, 11, 7, 12, 12, 13, 13, 4 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 4, 6, 5, 7, 6, 8,...
82227547
C=CC(=O)N1CCN(CC(N)=O)CC1
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 6, 7, 6, 8, 8, 9, 9, 10, 9, 4 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 6, 8, 6, 9, 8, 10, 9, 4, ...
100077361
O=C(O)/C=C1/NC(=O)NC1=O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 6, 7, 4, 8, 8, 9, 9, 10, 10, 11, 11, 12, 11, 13, 13, 3, 13, 9 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, ...
4554510
O=C(O)[C@H]1/C(=C\CO)O[C@@H]2CC(=O)N21
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 7, 9, 5, 10, 10, 11, 10, 12, 12, 13, 12, 2 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 6, ...
4326239
CCN1CCN(CC(N)=O)C(=O)C1=O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 7, 9, 9, 4 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 6, 8, 7, 9, 7, 4, 9 ] ]
1697300
N=C(N)N[C@H]1NCC(=O)S1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 5, 1, 10, 6 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 6, 8, 7, 9, 8, 10, ...
82034467
O[C@H]1CNC[C@H]1n1ccnn1
[ [ 0, 1, 1, 2, 1, 3, 1, 4, 4, 5, 5, 6, 6, 7, 6, 8, 8, 9, 9, 10, 9, 11, 11, 4 ], [ 1, 0, 2, 1, 3, 1, 4, 1, 5, 4, 6, 5, 7, 6, 8, 6, 9, 8, 10, ...
1666761
NS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 5, 7, 7, 8, 8, 9, 9, 1, 9, 4 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 5, 8, 7, 9, 8, 1, 9, 4, 9...
38362866
N[C@@H]1CO[C@@H]2[C@H](N)CO[C@H]12
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 3, 5, 5, 6 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 3, 6, 5 ] ]
34273810
C[C@H](N)[C@H](O)CO
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 4, 6, 6, 7, 6, 8, 8, 9, 8, 10, 10, 11, 10, 2 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 4, 7, 6, 8, 6, 9, 8, 10, ...
5329714
OC[C@H]1S[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 1, 6, 6, 7, 7, 8, 8, 9 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 1, 7, 6, 8, 7, 9, 8 ] ]
1600100
O=C(NCCO)OCCO
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 3, 5, 1, 6, 6, 7, 6, 8, 8, 9, 9, 10, 9, 11 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 3, 6, 1, 7, 6, 8, 6, 9, 8, 10, 9, 11, ...
44214878
N[C@@H](CC(=O)O)[C@H](N)CC(=O)O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 3, 5, 5, 6, 5, 7, 7, 8, 7, 9, 9, 10, 9, 1 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 3, 6, 5, 7, 5, 8, 7, 9, 7, 10, 9, 1, ...
12888359
C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 7, 9, 5, 10, 10, 11, 10, 12 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 6, 8, 7, 9, 7, 10,...
36448424
O=C(O)CN[C@@H](CC(=O)O)C(=O)O
[ [ 0, 1, 1, 2, 1, 3, 1, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 8, 10, 10, 4, 8, 6 ], [ 1, 0, 2, 1, 3, 1, 4, 1, 5, 4, 6, 5, 7, 6, 8, 7, 9, 8, 10, ...
107843634
CS(=O)(=O)N1C[C@H]2C[C@@]2(N)C1
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 7, 9, 9, 10, 10, 11, 10, 12, 9, 3, 8, 4 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 6, 8, ...
18143617
NC(=O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(N)=O
[ [ 0, 1, 1, 2, 2, 3, 1, 4, 4, 5, 4, 6, 6, 7 ], [ 1, 0, 2, 1, 3, 2, 4, 1, 5, 4, 6, 4, 7, 6 ] ]
5287039
N=C(NN)C(=N)NN
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 6, 8, 5, 9, 9, 10, 10, 11, 9, 12, 12, 3 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 6, 8, 6, 9, ...
220729275
O=CO[C@H]1C[C@H](C(=O)O)N(C=O)C1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 3, 5, 3, 6, 1, 7, 7, 8 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 3, 6, 3, 7, 1, 8, 7 ] ]
104569005
C[C@@H](CS(C)(=O)=O)NN
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 4, 7, 7, 8, 7, 9, 9, 1 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 4, 6, 5, 7, 4, 8, 7, 9, 7, 1, 9 ] ]
113612832
O=c1ccn(CO)c(=O)[nH]1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 2, 5, 5, 6, 6, 7, 7, 8, 7, 9, 9, 10, 9, 11, 11, 12, 11, 2 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 2, 6, 5, 7, 6, 8, 7, 9, ...
4403083
CO[C@@]1(CO)OC[C@@H](O)[C@@H](O)[C@H]1O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 3, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 9, 11, 11, 12, 12, 13, 12, 6 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 3, 6, 5, 7, 6, 8...
82255762
C[C@H](N)C(=O)N[C@H]1CCC(=O)NC1=O
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 3, 5, 5, 6, 6, 7, 6, 8, 8, 9, 9, 10, 9, 11, 11, 1, 11, 5 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 3, 6, 5, 7, 6, 8, 6, 9, ...
4621130
N=c1nc(N)n2c(=N)nc(N)n12
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 5, 7, 7, 8, 3, 9, 9, 10, 9, 11 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 5, 8, 7, 9, 3, 10, 9, 11, ...
1605654
C[C@@H](O)[C@@H](NC(=O)CN)C(=O)O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 5, 7, 7, 8, 7, 9 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 5, 8, 7, 9, 7 ] ]
1599720
NC(=O)NC[C@@H](N)C(=O)O
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 3, 5, 5, 6, 6, 7, 7, 8, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 12, 6, 11, 9 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 3, 6, 5, ...
82924117
NC(=O)[C@@H](N)CN1C(=O)[C@H]2C[C@H]2C1=O
[ [ 0, 1, 1, 2, 2, 3, 2, 4, 1, 5, 5, 6, 6, 7, 7, 8, 7, 9, 9, 10, 10, 11, 11, 12, 11, 5 ], [ 1, 0, 2, 1, 3, 2, 4, 2, 5, 1, 6, 5, 7, 6, 8, 7, 9,...
217542958
C[C@H](C(N)=O)N1C[C@@H](N)CCC1=O
[ [ 0, 1, 1, 2, 2, 3, 1, 4, 4, 5, 5, 6, 5, 7 ], [ 1, 0, 2, 1, 3, 2, 4, 1, 5, 4, 6, 5, 7, 5 ] ]
100069423
N=C(NN)N[N+](=O)[O-]
[ [ 0, 1, 1, 2, 1, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 7, 9, 9, 1 ], [ 1, 0, 2, 1, 3, 1, 4, 3, 5, 4, 6, 5, 7, 6, 8, 7, 9, 7, 1, 9 ] ]
165355275
O=S1(=O)CCOC[C@@H](O)C1
[ [ 0, 1, 1, 2, 2, 3, 3, 4, 3, 5, 5, 6, 5, 7, 7, 8, 7, 9, 9, 1 ], [ 1, 0, 2, 1, 3, 2, 4, 3, 5, 3, 6, 5, 7, 5, 8, 7, 9, 7, 1, 9 ] ]
100071175
O=C1NC(=O)C(=O)[C@@H](O)N1
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