30
('h', '[H:14][C:6]([H:15])([H:16])[C:2]([H:12])([H:13])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:9])([H:10])[H:11].[H:17][N-:5][H:18]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '7') 5.8120291623
('l', '[H:14][C:6]([H:15])([H:16])[C:2]([H:12])([H:13])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:9])([H:10])[H:11].[H:17][N-:5][H:18]', ('5\tsp3\tNone\t2', '14\tsigma\t6\t2'), '7') 5.80501205674

[H:20][CH2:21]C[C@@H](C)C#N.[NH2-:10]>>[H:20][NH2:10].C[C@H](C[CH2-:21])C#N
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.[NH2-:10]>>[H:20][NH2:10].CC[C@@-:21](C)C#N 10=20;20,21=21
n_N > σ^*_H-C [H:20][CH2:21]C[C@@H](C)C#N.[NH2-:10]>>[H:20][NH2:10].C[C@H](C[CH2-:21])C#N 10=20;20,21=21

674
('h', '[H:7][C:3]1=[C:4]([N:5]=[C:6]([C:1]#[C:2]1)[H:9])[H:8].[H:10][N-:11][H:12]', ('11\tsp3\tNone\t2', '2\tpi\t1\t2'), '7') 4.44464077051
('l', '[H:7][C:3]1=[C:4]([N:5]=[C:6]([C:1]#[C:2]1)[H:9])[H:8].[H:10][N-:11][H:12]', ('11\tsp3\tNone\t2', '3\tpi\t4\t2'), '7') 4.19419340277

[CH:20]1=[CH:21]N=CC#C1.[NH2-:10]>>[CH-:21]1[CH:20](C#CC=N1)[NH2:10]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_N > π^*_C#C C1=CN=C[C:21]#[C:20]1.[NH2-:10]>>C1=CN=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
n_N > π^*_C=C [CH:20]1=[CH:21]N=CC#C1.[NH2-:10]>>[CH-:21]1[CH:20](C#CC=N1)[NH2:10] 10=20;20,21=21

698
('h', '[H:7][C:3]1=[C:4]([N:5]=[C:6]([C:1]#[C:2]1)[H:9])[H:8].[H:10][N-:11][H:12]', ('11\tsp3\tNone\t2', '2\tpi\t1\t2'), '7') 4.44464077051
('l', '[H:7][C:3]1=[C:4]([N:5]=[C:6]([C:1]#[C:2]1)[H:9])[H:8].[H:10][N-:11][H:12]', ('11\tsp3\tNone\t2', '4\tpi\t3\t2;2\tpi\t1\t2'), '7') 3.8792576626

[CH:21]1=[CH:20]N=C[C:23]#[C:22]1.[NH2-:10]>>C1=N[CH:20]([CH:21]=[C:22]=[C-:23]1)[NH2:10]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
n_N > π^*_C#C C1=CN=C[C:21]#[C:20]1.[NH2-:10]>>C1=CN=C[C-:21]=[C:20]1[NH2:10] 10=20;20,21=21
n_N > π^*_C=C > π^*_C#C [CH:21]1=[CH:20]N=C[C:23]#[C:22]1.[NH2-:10]>>C1=N[CH:20]([CH:21]=[C:22]=[C-:23]1)[NH2:10] 10=20;20,21=21,22;22,23=23

1354
('h', '[H:9][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[H:11])[H:12])([H:10])[N:7]([H:13])[H:14])[H:8]', ('2\tsp3\tNone\t2', '1\tsigma\t10\t2'), '7') 12.6929857445
('l', '[H:9][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[H:11])[H:12])([H:10])[N:7]([H:13])[H:14])[H:8]', ('2\tsp3\tNone\t2', '1\tsigma\t7\t2'), '7') 8.60561033286

C1=C[C@H:20]([N-:10]C=C1)[NH2:21]>>C1=C[C@@H:20]=[N:10]C=C1.[NH2-:21]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_C-H [H:21][C@:20]1(C=CC=C[N-:10]1)N>>[H-:21].C1=C[C@:20](=[N:10]C=C1)N 10=20;20,21=21
n_N > σ^*_C-N C1=C[C@H:20]([N-:10]C=C1)[NH2:21]>>C1=C[C@@H:20]=[N:10]C=C1.[NH2-:21] 10=20;20,21=21

1522
('h', '[H:13][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:12])[C:3]([H:4])([H:10])[H:11])[H:15])[H:14].[H:16][N-:5][H:17]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '7') 5.53297575004
('l', '[H:13][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:12])[C:3]([H:4])([H:10])[H:11])[H:15])[H:14].[H:16][N-:5][H:17]', ('5\tsp3\tNone\t2', '8\tpi\t7\t2;6\tpi\t2\t2'), '7') 4.82609356457

[H:20][CH2:21]c1ccccn1.[NH2-:10]>>[H:20][NH2:10].[CH2-:21]c1ccccn1

Cc1[cH:23][cH:22][cH:21][cH:20]n1.[NH2-:10]>>Cc1[cH-:23][cH:22][cH:21][cH:20](n1)[NH2:10]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.[NH2-:10]>>[H:20][NH2:10].[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > π^*_C:C > π^*_C:C Cc1[cH:23][cH:22][cH:21][cH:20]n1.[NH2-:10]>>Cc1[cH-:23][cH:22][cH:21][cH:20](n1)[NH2:10] 10=20;20,21=21,22;22,23=23

4535
('h', '[H:2][C:3](=[C:4]([C:6]([H:8])([H:9])[H:10])[Br:5])[H:7].[H:11][N-:1][H:12]', ('1\tsp3\tNone\t2', '2\tsigma\t3\t2;4\tsigma\t5\t2'), '7') 5.40915950477
('l', '[H:2][C:3](=[C:4]([C:6]([H:8])([H:9])[H:10])[Br:5])[H:7].[H:11][N-:1][H:12]', ('1\tsp3\tNone\t2', '3\tpi\t4\t2'), '7') 4.7881317883

[H:20][CH:21]=[C:22](C)[Br:23].[NH2-:10]>>[H:20][NH2:10].C[C:22]#[CH:21].[Br-:23]

C[C:21](=[CH2:20])Br.[NH2-:10]>>C[C-:21]([CH2:20][NH2:10])Br
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21]=[C:22](C)[Br:23].[NH2-:10]>>[H:20][NH2:10].C[C:22]#[CH:21].[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C C[C:21](=[CH2:20])Br.[NH2-:10]>>C[C-:21]([CH2:20][NH2:10])Br 10=20;20,21=21

7558
('h', '[H:10011][C:10004]1=[C:10003]([C@@:10001]([N-:10002][C:10006](=[C:10005]1[H:10012])[H:10013])([H:10010])[C:10007](=[C:10008]([H:10015])[H:10016])[H:10014])[H:10009].[H:11][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[H:12])[H:13])([H:10])[C:7](=[C:8]([H:15])[H:16])[H:14])[H:9]', ('2\tsp3\tNone\t2', '1\tsigma\t10\t2'), '8') 12.9653553307
('l', '[H:10011][C:10004]1=[C:10003]([C@@:10001]([N-:10002][C:10006](=[C:10005]1[H:10012])[H:10013])([H:10010])[C:10007](=[C:10008]([H:10015])[H:10016])[H:10014])[H:10009].[H:11][C:4]1=[C:3]([C@@:1]([N-:2][C:6](=[C:5]1[H:12])[H:13])([H:10])[C:7](=[C:8]([H:15])[H:16])[H:14])[H:9]', ('2\tsp3\tNone\t2', '10005\tpi\t10006\t2;10002\tsigma\t10001\t2'), '8') 10.6543053879

[H:21][C@:20]1(C=CC=C[N-:10]1)C=C.C=C[C@@H]1C=CC=C[N-]1>>[H-:21].C=C[C@@H]1C=CC=C[N-]1.C=C[C@:20]1=[N:10]C=CC=C1

C=C[C@@H:23]1C=C[CH:20]=[CH:21][N-:22]1.C=C[C@@H]1C=CC=C[N-:10]1>>C=C[C@H-:23]C=C[CH:20]([CH:21]=[N-:22])[N:10]1C=CC=C[C@H]1C=C
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 pi 21 2; 22 sigma 23 2 )
n_N > σ^*_C-H [H:21][C@:20]1(C=CC=C[N-:10]1)C=C.C=C[C@@H]1C=CC=C[N-]1>>[H-:21].C=C[C@@H]1C=CC=C[N-]1.C=C[C@:20]1=[N:10]C=CC=C1 10=20;20,21=21
n_N > π^*_C=C > σ^*_N-C C=C[C@@H:23]1C=C[CH:20]=[CH:21][N-:22]1.C=C[C@@H]1C=CC=C[N-:10]1>>C=C[C@H-:23]C=C[CH:20]([CH:21]=[N-:22])[N:10]1C=CC=C[C@H]1C=C 10=20;20,21=21,22;22,23=23

9286
('h', '[H:30][c:13]1[c:14]([n:15][c:16]([c:17]([c:12]1[C-:5]([H:28])[H:29])[H:33])[H:32])[H:31].[H:24][c:7]1[c:8]([n:9][c:10]([c:11]([c:6]1[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26])[H:25].[Na+:18]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') 2.93781841765
('l', '[H:30][c:13]1[c:14]([n:15][c:16]([c:17]([c:12]1[C-:5]([H:28])[H:29])[H:33])[H:32])[H:31].[H:24][c:7]1[c:8]([n:9][c:10]([c:11]([c:6]1[C:4]([H:22])([H:23])[C:1](=[O:2])[C:3]([H:19])([H:20])[H:21])[H:27])[H:26])[H:25].[Na+:18]', ('5\tsp3\tNone\t2', '19\tsigma\t3\t2;1\tpi\t2\t2'), '8') 2.85548325801

C[C:20](=[O:21])Cc1ccncc1.[CH2-:10]c1ccncc1.[Na+]>>C[C:20]([CH2:10]c1ccncc1)(Cc2ccncc2)[O-:21].[Na+]

[H:20][CH2:21][C:22](=[O:23])Cc1ccncc1.[CH2-:10]c1ccncc1.[Na+]>>[H:20][CH2:10]c1ccncc1.[CH2:21]=[C:22](Cc1ccncc1)[O-:23].[Na+]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_C > π^*_C=O C[C:20](=[O:21])Cc1ccncc1.[CH2-:10]c1ccncc1.[Na+]>>C[C:20]([CH2:10]c1ccncc1)(Cc2ccncc2)[O-:21].[Na+] 10=20;20,21=21
n_C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])Cc1ccncc1.[CH2-:10]c1ccncc1.[Na+]>>[H:20][CH2:10]c1ccncc1.[CH2:21]=[C:22](Cc1ccncc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23

11566
('h', '[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]', ('10\tsp3\tNone\t2', '3\tsigma\t2\t2;1\tp\tNone\t0'), '8') -2.54942698715
('l', '[H:43][c:18]1[c:19]([c:20]([c:15]([c:16]([c:17]1[H:42])[H:41])/[N:14]=[N:13]/[C@:2]2([C:5](=[C:6]([C:4](=[C:7]([C+:1]2[N:8]([C:9]([H:32])([H:33])[H:34])[C:11]([H:35])([H:36])[H:37])[H:31])[H:30])[C:12]([H:38])([H:39])[H:40])[H:29])[H:3])[H:45])[H:44].[H:46][c:21]1[c:26]([c:25]([c:24]([c:23]([c:22]1[H:47])[H:48])[N+:27]#[N:28])[H:49])[H:50].[Cl-:10]', ('10\tsp3\tNone\t2', '28\tpi\t27\t2'), '8') -2.75099144175

[H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N

CC1=C[C@@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+:21]#[N:20].[Cl-:10]>>CC1=C[C@@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N:21]=[N:20][Cl:10]
( 10 sp3 None 2 20 sigma 21 2; 22 p None 0 )
( 10 sp3 None 2 20 pi 21 2 )
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=C(C=C[C+:22]1N(C)C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].CC1=C[C@@:21](=[C:22](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_N#N CC1=C[C@@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N+:21]#[N:20].[Cl-:10]>>CC1=C[C@@H]([C+](C=C1)N(C)C)/N=N/c2ccccc2.c1ccc(cc1)[N:21]=[N:20][Cl:10] 10=20;20,21=21

13046
('h', '[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[O:10][H:25])[H:23].[Cl-:17]', ('2\tpi\t1\t2', '5\tpi\t6\t2'), '8') 2.39307308377
('l', '[H:26][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:27])[H:28])[N+:6]#[N:5])[H:29])[H:30].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[O:10][H:25])[H:23].[Cl-:17]', ('10\tsp3\tNone\t2', '5\tpi\t6\t2'), '8') -2.16680760319

CC1=C[CH:10]=[C:11](C=C1)O.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)O)[N:20]=[N:21]c2ccccc2.[Cl-]

CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C(C=C1)[OH+:10][N:20]=[N:21]c2ccccc2.[Cl-]
( 10 pi 11 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)O.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)O)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
n_O > π^*_N#N CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C(C=C1)[OH+:10][N:20]=[N:21]c2ccccc2.[Cl-] 10=20;20,21=21

14032
('h', '[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]', ('10\tsp3\tNone\t2', '3\tsigma\t2\t2;1\tp\tNone\t0'), '8') -2.34922255598
('l', '[H:29][c:13]1[c:14]([c:15]([c:9]([c:11]([c:12]1[H:28])[H:27])/[N:8]=[N:7]/[C@@:2]2([C+:1]([C:4](=[C:5]([O:6]2)[H:26])[H:25])[H:24])[H:3])[H:31])[H:30].[H:32][c:16]1[c:21]([c:20]([c:19]([c:18]([c:17]1[H:33])[H:34])[N+:22]#[N:23])[H:35])[H:36].[Cl-:10]', ('10\tsp3\tNone\t2', '23\tpi\t22\t2'), '8') -2.75099144175

[H:20][C@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N

c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CO2.c1ccc(cc1)[N+:21]#[N:20].[Cl-:10]>>c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CO2.c1ccc(cc1)[N:21]=[N:20][Cl:10]
( 10 sp3 None 2 20 sigma 21 2; 22 p None 0 )
( 10 sp3 None 2 20 pi 21 2 )
n_Cl > σ^*_H-C > p_C [H:20][C@:21]1([CH+:22]C=CO1)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C@@:21]2=[CH:22]C=CO2.c1ccc(cc1)[N+]#N 10=20;20,21=21,22
n_Cl > π^*_N#N c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CO2.c1ccc(cc1)[N+:21]#[N:20].[Cl-:10]>>c1ccc(cc1)/N=N/[C@@H]2[CH+]C=CO2.c1ccc(cc1)[N:21]=[N:20][Cl:10] 10=20;20,21=21

18228
('h', '[H:34][C:16](=[C:15]([H:33])[C:13](=[O:14])[O:3][C@:1]([C:12]([H:30])([H:31])[H:32])([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])[O-:2])[H:35]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '8') 6.32442821304
('l', '[H:34][C:16](=[C:15]([H:33])[C:13](=[O:14])[O:3][C@:1]([C:12]([H:30])([H:31])[H:32])([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])[O-:2])[H:35]', ('2\tsp3\tNone\t2', '5\tpi\t6\t2'), '8') 4.17994858862

CC(=[N+]1CCCC1)C[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C.C=CC(=O)[O-:21]

C[C:20](=[N+:21]1CCCC1)C[C@](C)([O-:10])OC(=O)C=C>>C[C:20]1(C[C@@]([O:10]1)(C)OC(=O)C=C)[N:21]2CCCC2
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=N C[C:20](=[N+:21]1CCCC1)C[C@](C)([O-:10])OC(=O)C=C>>C[C:20]1(C[C@@]([O:10]1)(C)OC(=O)C=C)[N:21]2CCCC2 10=20;20,21=21

18820
('h', '[H:31][C:13](=[C:12]([H:30])[C@@:1]([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:14](=[O:15])[C:16]([H:33])([H:34])[H:35])[H:32]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '8') 6.0129824985
('l', '[H:31][C:13](=[C:12]([H:30])[C@@:1]([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])([O-:2])[O:3][C:14](=[O:15])[C:16]([H:33])([H:34])[H:35])[H:32]', ('2\tsp3\tNone\t2', '28\tsigma\t11\t2;5\tpi\t6\t2'), '8') 3.32818692454

CC(=[N+]1CCCC1)C[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C=C.CC(=O)[O-:21]

[H:20][CH:21]([C:22](=[N+:23]1CCCC1)C)[C@](C=C)([O-:10])OC(=O)C>>[H:20][O:10][C@@](C=C)([CH:21]=[C:22](C)[N:23]1CCCC1)OC(=O)C
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CC(=[N+]1CCCC1)C[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=N [H:20][CH:21]([C:22](=[N+:23]1CCCC1)C)[C@](C=C)([O-:10])OC(=O)C>>[H:20][O:10][C@@](C=C)([CH:21]=[C:22](C)[N:23]1CCCC1)OC(=O)C 10=20;20,21=21,22;22,23=23

20124
('h', '[H:23]/[C:8](=[C:7](\\[N:5]([H:22])[C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[H:19])/[O-:16])/[C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[C:3]([C:11]([H:28])([H:29])[H:30])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[H:31])[O:6][H:40]', ('6\tsp3\tNone\t2', '3\tsigma\t4\t2'), '8') 6.44851482582
('l', '[H:23]/[C:8](=[C:7](\\[N:5]([H:22])[C:2]([H:20])([H:21])[C:1]([H:17])([H:18])[H:19])/[O-:16])/[C:9]([H:24])([H:25])[C:10]([H:26])([H:27])[C:3]([C:11]([H:28])([H:29])[H:30])([N+:4]1([C:15]([C:14]([C:13]([C:12]1([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])([H:38])[H:39])[H:31])[O:6][H:40]', ('16\tsp3\tNone\t2', '3\tsigma\t4\t2'), '8') 5.81491248119

CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1

CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)O)/[O-:10]>>CCNC1=CCC[C:20]([O:10]1)(C)O.C1CC[NH:21]C1
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-N CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)[OH:10])/[O-]>>CCN/C(=C/CC[C:20](=[OH+:10])C)/[O-].C1CC[NH:21]C1 10=20;20,21=21
n_O > σ^*_C-N CCN/C(=C/CC[C:20](C)([NH+:21]1CCCC1)O)/[O-:10]>>CCNC1=CCC[C:20]([O:10]1)(C)O.C1CC[NH:21]C1 10=20;20,21=21

24346
('h', '[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '8') 1.71554222446
('l', '[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]', ('5\tsp3\tNone\t2', '22\tsigma\t8\t2;6\tpi\t7\t2'), '8') 1.42373473017

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+]

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23

29197
('h', '[H:10011][C:10003](=[C:10001]([C@@:10004]([H:10007])([C:10006]([H:10008])([H:10009])[H:10010])[Br:10005])[O-:10002])[H:10012].[H:11][C:3](=[C:1]([C@@:4]([H:7])([C:6]([H:8])([H:9])[H:10])[Br:5])[O-:2])[H:12]', ('3\tpi\t1\t2;2\tsp3\tNone\t2', '4\tsigma\t5\t2'), '8') 7.77076684451
('l', '[H:10011][C:10003](=[C:10001]([C@@:10004]([H:10007])([C:10006]([H:10008])([H:10009])[H:10010])[Br:10005])[O-:10002])[H:10012].[H:11][C:3](=[C:1]([C@@:4]([H:7])([C:6]([H:8])([H:9])[H:10])[Br:5])[O-:2])[H:12]', ('3\tpi\t1\t2;2\tsp3\tNone\t2', '10007\tsigma\t10004\t2;10001\tpi\t10003\t2'), '8') 7.4444348491

C[C@H](C(=C)[O-])Br.C[C@H:20]([C:11](=[CH2:10])[O-:12])[Br:21]>>C[C@@H:20]1[CH2:10][C:11]1=[O:12].C[C@H](C(=C)[O-])Br.[Br-:21]

[H:20][C@@:21](C)([C:22](=[CH2:23])[O-])Br.C[C@H]([C:11](=[CH2:10])[O-:12])Br>>[H:20][CH2:10][C:11](=[O:12])[C@@H](C)Br.C[C@:21](=[C:22]([CH2-:23])[O-])Br
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > π_C=C > σ^*_C-Br C[C@H](C(=C)[O-])Br.C[C@H:20]([C:11](=[CH2:10])[O-:12])[Br:21]>>C[C@@H:20]1[CH2:10][C:11]1=[O:12].C[C@H](C(=C)[O-])Br.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=C [H:20][C@@:21](C)([C:22](=[CH2:23])[O-])Br.C[C@H]([C:11](=[CH2:10])[O-:12])Br>>[H:20][CH2:10][C:11](=[O:12])[C@@H](C)Br.C[C@:21](=[C:22]([CH2-:23])[O-])Br 10,11=10,20;12=11;20,21=21,22;22,23=23

29244
('h', '[H:19][C:9]1([C:1](=[O:2])[C@:7]1([H:8])[C:6]([H:16])([H:17])[H:18])[H:20].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O-:5].[Na+:10]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') 4.12845296723
('l', '[H:19][C:9]1([C:1](=[O:2])[C@:7]1([H:8])[C:6]([H:16])([H:17])[H:18])[H:20].[H:11][C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[O-:5].[Na+:10]', ('5\tsp3\tNone\t2', '8\tsigma\t7\t2;1\tpi\t2\t2'), '8') 0.833602063122

CC[O-:10].C[C@@H]1C[C:20]1=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@H]1C)[O-:21].[Na+]

[H:20][C@:21]1(C[C:22]1=[O:23])C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@:21]1=[C:22](C1)[O-:23].[Na+]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > π^*_C=O CC[O-:10].C[C@@H]1C[C:20]1=[O:21].[Na+]>>CC[O:10][C:20]1(C[C@H]1C)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21]1(C[C:22]1=[O:23])C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@:21]1=[C:22](C1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23

29285
('h', '[H:15][C:3]1([C@@:7]([C@@:1]1([O-:2])[O:6][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:8])[C:9]([H:17])([H:18])[H:19])[H:16]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '8') 7.23428199746
('l', '[H:15][C:3]1([C@@:7]([C@@:1]1([O-:2])[O:6][C:5]([H:13])([H:14])[C:4]([H:10])([H:11])[H:12])([H:8])[C:9]([H:17])([H:18])[H:19])[H:16]', ('2\tsp3\tNone\t2', '1\tsigma\t6\t2'), '8') 6.36863245419

CC[O:21][C@:20]1(C[C@H]1C)[O-:10]>>CC[O-:21].C[C@@H]1C[C@@:20]1=[O:10]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-C CCO[C@:20]1([CH2:21][C@H]1C)[O-:10]>>CCO[C@:20](=[O:10])[C@H](C)[CH2-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C@:20]1(C[C@H]1C)[O-:10]>>CC[O-:21].C[C@@H]1C[C@@:20]1=[O:10] 10=20;20,21=21

29410
('h', '[H:14][C:8]([H:15])([H:16])[C:6](=[O:7])[C@@:4]([H:3])([C:2]([H:11])([H:12])[H:13])[Br:5].[C-:1]#[N:9].[Na+:10]', ('1\tsp\tNone\t2', '4\tsigma\t5\t2'), '8') 2.82260994609
('l', '[H:14][C:8]([H:15])([H:16])[C:6](=[O:7])[C@@:4]([H:3])([C:2]([H:11])([H:12])[H:13])[Br:5].[C-:1]#[N:9].[Na+:10]', ('1\tsp\tNone\t2', '3\tsigma\t4\t2;6\tpi\t7\t2'), '8') 0.934819544571

C[C@H:20](C(=O)C)[Br:21].[C-:10]#N.[Na+]>>C[C@H:20]([C:10]#N)C(=O)C.[Na+].[Br-:21]

[H:20][C@@:21](C)([C:22](=[O:23])C)Br.[C-:10]#N.[Na+]>>[H:20][C:10]#N.C[C:22](=[C@@:21](C)Br)[O-:23].[Na+]
( 10 sp None 2 20 sigma 21 2 )
( 10 sp None 2 20 sigma 21 2; 22 pi 23 2 )
n_C > σ^*_C-Br C[C@H:20](C(=O)C)[Br:21].[C-:10]#N.[Na+]>>C[C@H:20]([C:10]#N)C(=O)C.[Na+].[Br-:21] 10=20;20,21=21
n_C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])C)Br.[C-:10]#N.[Na+]>>[H:20][C:10]#N.C[C:22](=[C@@:21](C)Br)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23

37739
('h', '[H:21][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:20])[H:19])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:12]([H:24])([C:13]([H:25])([H:26])[H:27])[C:14]([H:28])([H:29])[H:30])[H:23])[H:22].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '8') 1.28429733296
('l', '[H:21][c:9]1[c:10]([c:11]([c:6]([c:7]([c:8]1[H:20])[H:19])[C:3]([H:4])([H:18])[C:1](=[O:2])[C:12]([H:24])([C:13]([H:25])([H:26])[H:27])[C:14]([H:28])([H:29])[H:30])[H:23])[H:22].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]', ('5\tsp3\tNone\t2', '24\tsigma\t12\t2;1\tpi\t2\t2'), '8') 0.2594755361

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+]

[H:20][C:21](C)(C)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:21](=[C:22](Cc1ccccc1)[O-:23])C.[Na+]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])C(C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.CC(C)[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](C)(C)[C:22](=[O:23])Cc1ccccc1.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C:21](=[C:22](Cc1ccccc1)[O-:23])C.[Na+] 10=20;20,21=21,22;22,23=23

53097
('h', '[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@:1]([C:3]#[N:14])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])[O-:2]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '8') 5.97256845513
('l', '[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@:1]([C:3]#[N:14])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])[O-:2]', ('2\tsp3\tNone\t2', '1\tsigma\t6\t2'), '8') 5.11392433442

CCO[C@@:20](CCC(=O)N(C)C)([C:21]#N)[O-:10]>>CCO[C@@:20](=[O:10])CCC(=O)N(C)C.[C-:21]#N

CC[O:21][C@@:20](CCC(=O)N(C)C)(C#N)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])C#N
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-C CCO[C@@:20](CCC(=O)N(C)C)([C:21]#N)[O-:10]>>CCO[C@@:20](=[O:10])CCC(=O)N(C)C.[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C@@:20](CCC(=O)N(C)C)(C#N)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@@:20](=[O:10])C#N 10=20;20,21=21

53100
('h', '[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@:1]([C:3]#[N:14])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])[O-:2]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '8') 5.97256845513
('l', '[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@:1]([C:3]#[N:14])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])[O-:2]', ('2\tsp3\tNone\t2', '1\tsigma\t7\t2'), '8') 5.38876275651

CCO[C@@:20]([CH2:21]CC(=O)N(C)C)(C#N)[O-:10]>>CCO[C@:20](=[O:10])C#N.CN(C)C(=O)C[CH2-:21]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-C CCO[C@@:20](CCC(=O)N(C)C)([C:21]#N)[O-:10]>>CCO[C@@:20](=[O:10])CCC(=O)N(C)C.[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-C CCO[C@@:20]([CH2:21]CC(=O)N(C)C)(C#N)[O-:10]>>CCO[C@:20](=[O:10])C#N.CN(C)C(=O)C[CH2-:21] 10=20;20,21=21

53398
('h', '[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@:1]([H:9])([C:3]#[N:10])[O-:2]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '8') 8.97502778705
('l', '[H:11][C:4]([H:12])([H:13])[C:5](=[O:6])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C@:1]([H:9])([C:3]#[N:10])[O-:2]', ('2\tsp3\tNone\t2', '5\tpi\t6\t2'), '8') 8.1371103363

C[C:20](=[O:21])CC[C@H](C#N)[O-:10]>>C[C:20]1(CC[C@@H]([O:10]1)C#N)[O-:21]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > σ^*_C-C CC(=O)CC[C@H:20]([C:21]#N)[O-:10]>>CC(=O)CC[C@@H:20]=[O:10].[C-:21]#N 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])CC[C@H](C#N)[O-:10]>>C[C:20]1(CC[C@@H]([O:10]1)C#N)[O-:21] 10=20;20,21=21

59996
('h', '[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[H:22][C:12]([H:23])([H:24])[O-:5].[Na+:13]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') 2.50291425584
('l', '[H:21][C:10](=[O:11])[C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:6](=[O:7])[O:4][C:1](=[O:2])[C:3]([H:14])([H:15])[H:16].[H:22][C:12]([H:23])([H:24])[O-:5].[Na+:13]', ('5\tsp3\tNone\t2', '17\tsigma\t8\t2;6\tpi\t7\t2'), '8') 1.80131853414

C[C:20](=[O:21])OC(=O)CCC=O.C[O-:10].[Na+]>>C[C:20]([O-:21])([O:10]C)OC(=O)CCC=O.[Na+]

[H:20][CH:21](CC=O)[C:22](=[O:23])OC(=O)C.C[O-:10].[Na+]>>[H:20][O:10]C.CC(=O)O[C:22](=[CH:21]CC=O)[O-:23].[Na+]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CCC=O.C[O-:10].[Na+]>>C[C:20]([O-:21])([O:10]C)OC(=O)CCC=O.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CC=O)[C:22](=[O:23])OC(=O)C.C[O-:10].[Na+]>>[H:20][O:10]C.CC(=O)O[C:22](=[CH:21]CC=O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23

68457
('h', '[H:11][C:1]([H:12])([H:13])[C:3]([H:4])([H:10])[C:2]#[N:6].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5].[Na+:9]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '8') 7.05059174965
('l', '[H:11][C:1]([H:12])([H:13])[C:3]([H:4])([H:10])[C:2]#[N:6].[H:14][C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O-:5].[Na+:9]', ('5\tsp3\tNone\t2', '2\tpi\t6\t2'), '8') 4.89721653871

CC[C:20]#[N:21].CC[O-:10].[Na+]>>CC[C:20](=[N-:21])[O:10]CC.[Na+]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > σ^*_H-C [H:20][CH:21](C)C#N.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH-:21]C#N.[Na+] 10=20;20,21=21
n_O > π^*_C#N CC[C:20]#[N:21].CC[O-:10].[Na+]>>CC[C:20](=[N-:21])[O:10]CC.[Na+] 10=20;20,21=21

76972
('h', '[H:31][C:4](=[C:3]([H:30])[C:1](=[O:2])[N:10]([C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22])[C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])[H:32].[H:13][C:5]([H:14])([H:15])[C:6]([H:16])([H:17])[N:7]([H:18])[H:19]', ('7\tsp3\tNone\t2', '4\tpi\t3\t2;1\tpi\t2\t2'), '8') 9.06320231061
('l', '[H:31][C:4](=[C:3]([H:30])[C:1](=[O:2])[N:10]([C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22])[C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[H:29])[H:32].[H:13][C:5]([H:14])([H:15])[C:6]([H:16])([H:17])[N:7]([H:18])[H:19]', ('7\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') 6.45371298316

CC[NH2:10].CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](N(CC)CC)[O-:23]

CC[NH2:10].CCN(CC)[C:20](=[O:21])C=C>>CC[NH2+:10][C:20](C=C)(N(CC)CC)[O-:21]
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_N > π^*_C=C > π^*_C=O CC[NH2:10].CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](N(CC)CC)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=O CC[NH2:10].CCN(CC)[C:20](=[O:21])C=C>>CC[NH2+:10][C:20](C=C)(N(CC)CC)[O-:21] 10=20;20,21=21

77800
('h', '[H:21]/[C:4](=[C:3](/[H:22])\\[N-:2][C:10]([H:23])([H:24])[H:25])/[C:9]([H:19])([H:20])[N:8]([H:18])[C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]', ('4\tpi\t3\t2;2\tsp3\tNone\t2', '1\tsigma\t5\t2'), '8') -2.41318850239
('l', '[H:21]/[C:4](=[C:3](/[H:22])\\[N-:2][C:10]([H:23])([H:24])[H:25])/[C:9]([H:19])([H:20])[N:8]([H:18])[C:7]([H:16])([H:17])[C:6]([H:13])([H:14])[H:15].[H:1][O+:5]([H:11])[H:12]', ('2\tsp3\tNone\t2', '1\tsigma\t5\t2'), '8') -2.62937096701

[H:20][OH2+:21].CCNC/[CH:10]=[CH:11]/[N-:12]C>>[H:20][CH:10](CNCC)[CH:11]=[N:12]C.[OH2:21]

[H:20][OH2+:21].CCNC/C=C/[N-:10]C>>[H:20][N:10](C)/C=C/CNCC.[OH2:21]
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > π_C=C > σ^*_H-O [H:20][OH2+:21].CCNC/[CH:10]=[CH:11]/[N-:12]C>>[H:20][CH:10](CNCC)[CH:11]=[N:12]C.[OH2:21] 10,11=10,20;12=11;20,21=21
n_N > σ^*_H-O [H:20][OH2+:21].CCNC/C=C/[N-:10]C>>[H:20][N:10](C)/C=C/CNCC.[OH2:21] 10=20;20,21=21

86168
('h', '[H:15][C:7]1([C:8](=[O:9])[O:3][C@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '8') 5.80613383188
('l', '[H:15][C:7]1([C:8](=[O:9])[O:3][C@:1]([O:5][C:6]1([H:13])[H:14])([C:4]([H:10])([H:11])[H:12])[O-:2])[H:16]', ('2\tsp3\tNone\t2', '1\tsigma\t5\t2'), '8') 5.79080302253

C[C@:20]1([O:21]CCC(=O)O1)[O-:10]>>C[C@:20](=[O:10])OC(=O)CC[O-:21]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-O C[C@:20]1(OCCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@:20]1([O:21]CCC(=O)O1)[O-:10]>>C[C@:20](=[O:10])OC(=O)CC[O-:21] 10=20;20,21=21

86566
('h', '[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C:11]([H:22])([H:23])[O-:5].[Na+:12]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') 6.36261773759
('l', '[H:13][C:3]([H:14])([H:15])[C:4](=[O:6])[O:7][C:1](=[O:2])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[C:11]([H:22])([H:23])[O-:5].[Na+:12]', ('5\tsp3\tNone\t2', '4\tpi\t6\t2'), '8') 4.32603339004

C[C:20](=[O:21])OC(=O)CCCC[O-:10].[Na+]>>C[C:20]1([O:10]CCCCC(=O)O1)[O-:21].[Na+]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])CCCC[O-:10].[Na+]>>CC(=O)O[C:20]1(CCCC[O:10]1)[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])OC(=O)CCCC[O-:10].[Na+]>>C[C:20]1([O:10]CCCCC(=O)O1)[O-:21].[Na+] 10=20;20,21=21

89761
('h', '[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[Cl:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') 6.33814520204
('l', '[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[Cl:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '2\tpi\t1\t2'), '8') 5.47523904047

CC[O-:10].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])Cl.[Na+]

CC[O-:10].C1=C[C:20](=[C:21](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1Cl)[N+](=O)[O-].[Na+]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > π^*_C=C CC[O-:10].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])Cl.[Na+] 10=20;20,21=21
n_O > π^*_C=C CC[O-:10].C1=C[C:20](=[C:21](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1Cl)[N+](=O)[O-].[Na+] 10=20;20,21=21

89762
('h', '[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[Cl:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') 6.33814520204
('l', '[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[Cl:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '8\tpi\t7\t2;2\tpi\t1\t2'), '8') 6.32419203954

CC[O-:10].[CH:20]1=[CH:21][C:22](=[C:23](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][CH:20]1C=C[C-:23]([C:22](=[CH:21]1)[N+](=O)[O-])Cl.[Na+]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
n_O > π^*_C=C CC[O-:10].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])Cl.[Na+] 10=20;20,21=21
n_O > π^*_C=C > π^*_C=C CC[O-:10].[CH:20]1=[CH:21][C:22](=[C:23](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][CH:20]1C=C[C-:23]([C:22](=[CH:21]1)[N+](=O)[O-])Cl.[Na+] 10=20;20,21=21,22;22,23=23

89764
('h', '[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[Cl:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') 6.33814520204
('l', '[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[Cl:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '11\tpi\t9\t2;2\tpi\t1\t2'), '8') 5.29814853928

CC[O-:10].C1=C[C:22](=[C:23](C=C1)Cl)[N+:21](=[O:20])[O-].[Na+]>>CC[O:10][O:20][N+:21](=[C:22]1C=CC=C[C-:23]1Cl)[O-].[Na+]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
n_O > π^*_C=C CC[O-:10].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])Cl.[Na+] 10=20;20,21=21
n_O > π^*_O=N > π^*_C=C CC[O-:10].C1=C[C:22](=[C:23](C=C1)Cl)[N+:21](=[O:20])[O-].[Na+]>>CC[O:10][O:20][N+:21](=[C:22]1C=CC=C[C-:23]1Cl)[O-].[Na+] 10=20;20,21=21,22;22,23=23

89772
('h', '[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[Cl:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') 6.33814520204
('l', '[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[Cl:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '7\tpi\t8\t2'), '8') 6.23649879412

CC[O-:10].[CH:21]1=[CH:20]C(=C(C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][CH:20]1[CH-:21]C=CC(=C1[N+](=O)[O-])Cl.[Na+]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > π^*_C=C CC[O-:10].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])Cl.[Na+] 10=20;20,21=21
n_O > π^*_C=C CC[O-:10].[CH:21]1=[CH:20]C(=C(C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][CH:20]1[CH-:21]C=CC(=C1[N+](=O)[O-])Cl.[Na+] 10=20;20,21=21

90115
('h', '[H:21][C:8]1=[C:7]([C:1](=[C:2]([C:3](=[C:4]1[N+:11](=[O:12])[O-:13])[H:22])[H:23])[I:9])[H:20].[H:15][C:5]([H:16])([H:17])[C:6]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2;3\tpi\t4\t2'), '8') 8.76922703704
('l', '[H:21][C:8]1=[C:7]([C:1](=[C:2]([C:3](=[C:4]1[N+:11](=[O:12])[O-:13])[H:22])[H:23])[I:9])[H:20].[H:15][C:5]([H:16])([H:17])[C:6]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '11\tsigma\t13\t2'), '8') 8.62168979675

CC[O-:10].C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>CC[O:10][C:20]1(C=C[C-:23]([CH:22]=[CH:21]1)[N+](=O)[O-])I.[Na+]

CC[O-:10].C1=CC(=CC=C1[N+:20](=O)[O-:21])I.[Na+]>>CC[O:10][N+:20](=O)C1=CC=C(C=C1)I.[O-2:21].[Na+]
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > π^*_C=C > π^*_C=C CC[O-:10].C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>CC[O:10][C:20]1(C=C[C-:23]([CH:22]=[CH:21]1)[N+](=O)[O-])I.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_N-O CC[O-:10].C1=CC(=CC=C1[N+:20](=O)[O-:21])I.[Na+]>>CC[O:10][N+:20](=O)C1=CC=C(C=C1)I.[O-2:21].[Na+] 10=20;20,21=21

90117
('h', '[H:21][C:8]1=[C:7]([C:1](=[C:2]([C:3](=[C:4]1[N+:11](=[O:12])[O-:13])[H:22])[H:23])[I:9])[H:20].[H:15][C:5]([H:16])([H:17])[C:6]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2;3\tpi\t4\t2'), '8') 8.76922703704
('l', '[H:21][C:8]1=[C:7]([C:1](=[C:2]([C:3](=[C:4]1[N+:11](=[O:12])[O-:13])[H:22])[H:23])[I:9])[H:20].[H:15][C:5]([H:16])([H:17])[C:6]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '12\tpi\t11\t2'), '8') -2.72538654126

CC[O-:10].C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[Na+]>>CC[O:10][O:20][N:21](C1=CC=C(C=C1)I)[O-].[Na+]
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > π^*_C=C > π^*_C=C CC[O-:10].C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>CC[O:10][C:20]1(C=C[C-:23]([CH:22]=[CH:21]1)[N+](=O)[O-])I.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_O=N CC[O-:10].C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[Na+]>>CC[O:10][O:20][N:21](C1=CC=C(C=C1)I)[O-].[Na+] 10=20;20,21=21

90210
('h', '[H:15][C:7]1=[C:6]([C:1](=[C:2]([C:3](=[C:4]1[N+:9](=[O:11])[O-:12])[H:16])[H:17])[I:8])[H:14].[C-:10]#[N:5].[Na+:13]', ('10\tsp\tNone\t2', '1\tpi\t2\t2;3\tpi\t4\t2'), '8') 8.16016607622
('l', '[H:15][C:7]1=[C:6]([C:1](=[C:2]([C:3](=[C:4]1[N+:9](=[O:11])[O-:12])[H:16])[H:17])[I:8])[H:14].[C-:10]#[N:5].[Na+:13]', ('10\tsp\tNone\t2', '14\tsigma\t6\t2'), '8') 6.47124911145

[C-:10]#N.C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([C:10]#N)I.[Na+]

[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].[C-:10]#N.[Na+]>>[H:20][C:10]#N.C1=C(C=[C-:21]C(=C1)I)[N+](=O)[O-].[Na+]
( 10 sp None 2 20 pi 21 2; 22 pi 23 2 )
( 10 sp None 2 20 sigma 21 2 )
n_C > π^*_C=C > π^*_C=C [C-:10]#N.C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([C:10]#N)I.[Na+] 10=20;20,21=21,22;22,23=23
n_C > σ^*_H-C [H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].[C-:10]#N.[Na+]>>[H:20][C:10]#N.C1=C(C=[C-:21]C(=C1)I)[N+](=O)[O-].[Na+] 10=20;20,21=21

97344
('h', '[H:21][C:6]([H:22])([H:23])[C:2]([H:19])([H:20])[C@@:3]([H:4])([C:1]([H:16])([H:17])[H:18])[N+:7](=[O:8])[O-:9].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[N-:5][C:13]([H:31])([C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '139') 6.71279723379
('l', '[H:21][C:6]([H:22])([H:23])[C:2]([H:19])([H:20])[C@@:3]([H:4])([C:1]([H:16])([H:17])[H:18])[N+:7](=[O:8])[O-:9].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[N-:5][C:13]([H:31])([C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37]', ('5\tsp3\tNone\t2', '19\tsigma\t2\t2;3\tsigma\t7\t2'), '139') -1.15958427302

[H:20][C@@:21](C)(CC)[N+](=O)[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@-:21](C)[N+](=O)[O-]

[H:20][CH:21](C)[C@@H:22](C)[N+:23](=O)[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[CH:21]=[C@H:22]C.[N:23](=O)[O-]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_N > σ^*_H-C > σ^*_C-N [H:20][CH:21](C)[C@@H:22](C)[N+:23](=O)[O-].CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[CH:21]=[C@H:22]C.[N:23](=O)[O-] 10=20;20,21=21,22;22,23=23

97408
('h', '[H:19][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:18])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '139') 8.4625821757
('l', '[H:19][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:18])[C:3]([H:4])([H:16])[H:17])[H:21])[H:20].[H:22][C:10]([H:23])([H:24])[C:11]([H:25])([C:12]([H:26])([H:27])[H:28])[N-:5][C:13]([H:29])([C:14]([H:30])([H:31])[H:32])[C:15]([H:33])([H:34])[H:35]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t9\t2'), '139') 6.92443143584

[H:20][CH2:21]c1ccccn1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:21]c1ccccn1

[H:20][CH2:21][c:22]1cccc[n:23]1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2:21]=[c:22]1cccc[n-:23]1
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > σ^*_H-C > π^*_C:N [H:20][CH2:21][c:22]1cccc[n:23]1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.[CH2:21]=[c:22]1cccc[n-:23]1 10=20;20,21=21,22;22,23=23

97851
('h', '[H:19][C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:9][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26].[H:27][C:12]([H:28])([H:29])[C:13]([H:30])([C:14]([H:31])([H:32])[H:33])[N-:5][C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[C:17]([H:38])([H:39])[H:40]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '139') 4.59931794574
('l', '[H:19][C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[O:9][C:10]([H:22])([H:23])[C:11]([H:24])([H:25])[H:26].[H:27][C:12]([H:28])([H:29])[C:13]([H:30])([C:14]([H:31])([H:32])[H:33])[N-:5][C:15]([H:34])([C:16]([H:35])([H:36])[H:37])[C:17]([H:38])([H:39])[H:40]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '139') 4.39714781116

[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23]

CCO[C:20](=[O:21])CC(=O)C.CC(C)[N-:10]C(C)C>>CCO[C:20](CC(=O)C)([N:10](C(C)C)C(C)C)[O-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=O CCO[C:20](=[O:21])CC(=O)C.CC(C)[N-:10]C(C)C>>CCO[C:20](CC(=O)C)([N:10](C(C)C)C(C)C)[O-:21] 10=20;20,21=21

101400
('h', '[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[C:6]([H:15])([H:16])[H:17].[H:18][C:7]([H:19])([H:20])[C:8]([H:21])([C:9]([H:22])([H:23])[H:24])[N-:5][C:10]([H:25])([C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[H:31]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '139') 6.23712768222
('l', '[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[C:6]([H:15])([H:16])[H:17].[H:18][C:7]([H:19])([H:20])[C:8]([H:21])([C:9]([H:22])([H:23])[H:24])[N-:5][C:10]([H:25])([C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[H:31]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '139') 6.05168589344

[H:20][CH2:21][C:22](=[O:23])C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH2:21])[O-:23]

CC(C)[N-:10]C(C)C.C[C:20](=[O:21])C>>CC(C)[N:10](C(C)C)[C:20](C)(C)[O-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=O CC(C)[N-:10]C(C)C.C[C:20](=[O:21])C>>CC(C)[N:10](C(C)C)[C:20](C)(C)[O-:21] 10=20;20,21=21

102399
('h', '[H:2][C:3]([H:14])([C:6]([H:15])([H:16])[O-:7])[C:4]([H:17])([H:18])[Br:5].[H:19][C:10]([H:20])([C:11]([H:21])([H:22])[O-:1])[C:12]([H:23])([H:24])[Br:13].[Li+:8].[Li+:9]', ('1\tsp3\tNone\t2', '2\tsigma\t3\t2;4\tsigma\t5\t2'), '139') 5.73844173155
('l', '[H:2][C:3]([H:14])([C:6]([H:15])([H:16])[O-:7])[C:4]([H:17])([H:18])[Br:5].[H:19][C:10]([H:20])([C:11]([H:21])([H:22])[O-:1])[C:12]([H:23])([H:24])[Br:13].[Li+:8].[Li+:9]', ('1\tsp3\tNone\t2', '4\tsigma\t5\t2'), '139') 3.21769432678

[H:20][CH:21](C[O-])[CH2:22][Br:23].[Li+].[Li+].C(C[O-:10])CBr>>[H:20][O:10]CCCBr.[Li+].[Li+].[CH2:22]=[CH:21]C[O-].[Br-:23]

[Li+].[Li+].C(C[O-])[CH2:20][Br:21].C(C[O-:10])CBr>>[Li+].[Li+].C(C[O-])[CH2:20][O:10]CCCBr.[Br-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C[O-])[CH2:22][Br:23].[Li+].[Li+].C(C[O-:10])CBr>>[H:20][O:10]CCCBr.[Li+].[Li+].[CH2:22]=[CH:21]C[O-].[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-Br [Li+].[Li+].C(C[O-])[CH2:20][Br:21].C(C[O-:10])CBr>>[Li+].[Li+].C(C[O-])[CH2:20][O:10]CCCBr.[Br-:21] 10=20;20,21=21

102896
('h', '[H:16][C:7]1=[C:8]([N:4]=[C:3]([C:2](=[C:1]1[Cl:9])[H:19])[H:18])[H:17].[H:11][C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O-:10]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2;3\tpi\t4\t2'), '140') 6.41629459579
('l', '[H:16][C:7]1=[C:8]([N:4]=[C:3]([C:2](=[C:1]1[Cl:9])[H:19])[H:18])[H:17].[H:11][C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O-:10]', ('10\tsp3\tNone\t2', '3\tpi\t4\t2;8\tpi\t7\t2'), '140') 5.85304909544

CC[O-:10].C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl>>CC[O:10][C:20]1(C=C[N-:23][CH:22]=[CH:21]1)Cl

CC[O-:10].[CH:23]1=[CH:22][N:21]=[CH:20]C=C1Cl>>CC[O:10][CH:20]1C=C([CH-:23][CH:22]=[N:21]1)Cl
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
n_O > π^*_C=C > π^*_C=N CC[O-:10].C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl>>CC[O:10][C:20]1(C=C[N-:23][CH:22]=[CH:21]1)Cl 10=20;20,21=21,22;22,23=23
n_O > π^*_C=N > π^*_C=C CC[O-:10].[CH:23]1=[CH:22][N:21]=[CH:20]C=C1Cl>>CC[O:10][CH:20]1C=C([CH-:23][CH:22]=[N:21]1)Cl 10=20;20,21=21,22;22,23=23

102922
('h', '[H:16][C:7]1=[C:8]([N:4]=[C:3]([C:2](=[C:1]1[Cl:9])[H:19])[H:18])[H:17].[H:11][C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O-:10]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2;3\tpi\t4\t2'), '140') 6.41629459579
('l', '[H:16][C:7]1=[C:8]([N:4]=[C:3]([C:2](=[C:1]1[Cl:9])[H:19])[H:18])[H:17].[H:11][C:5]([H:12])([H:13])[C:6]([H:14])([H:15])[O-:10]', ('10\tsp3\tNone\t2', '19\tsigma\t2\t2;1\tsigma\t9\t2'), '140') 5.56032075486

[H:20][C:21]1=[C:22](C=CN=C1)[Cl:23].CC[O-:10]>>[H:20][O:10]CC.C1=CN=C[C:21]#[C:22]1.[Cl-:23]
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_O > π^*_C=C > π^*_C=N CC[O-:10].C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl>>CC[O:10][C:20]1(C=C[N-:23][CH:22]=[CH:21]1)Cl 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=CN=C1)[Cl:23].CC[O-:10]>>[H:20][O:10]CC.C1=CN=C[C:21]#[C:22]1.[Cl-:23] 10=20;20,21=21,22;22,23=23

104017
('h', '[H:17][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:5].[H:13][C:8]([H:14])([H:15])[C@@:6]([H:7])([C:3]([H:4])([H:12])[C:1]#[N:2])[O:9][H:16]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '140') 6.88326620076
('l', '[H:17][C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[O-:5].[H:13][C:8]([H:14])([H:15])[C@@:6]([H:7])([C:3]([H:4])([H:12])[C:1]#[N:2])[O:9][H:16]', ('5\tsp3\tNone\t2', '16\tsigma\t9\t2;6\tsigma\t3\t2'), '140') 6.38062225961

[H:20][CH:21](C#N)[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([CH-:21]C#N)O

[H:20][O:21][C@@H:22](C)[CH2:23]C#N.CC[O-:10]>>[H:20][O:10]CC.C[C@H:22]=[O:21].[CH2-:23]C#N
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@@H:22](C)[CH2:23]C#N.CC[O-:10]>>[H:20][O:10]CC.C[C@H:22]=[O:21].[CH2-:23]C#N 10=20;20,21=21,22;22,23=23

105330
('h', '[H:10024][C:10003](=[C:10001]([C@:10004]1([C:10012]([C:10011]([C:10010]([C:10009]([C@:10007]1([H:10008])[C:10006]([H:10013])([H:10014])[H:10015])([H:10016])[H:10017])([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023])[Cl:10005])[O-:10002])[H:10025].[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]', ('3\tpi\t1\t2;2\tsp3\tNone\t2', '4\tsigma\t5\t2'), '140') 9.23139776521
('l', '[H:10024][C:10003](=[C:10001]([C@:10004]1([C:10012]([C:10011]([C:10010]([C:10009]([C@:10007]1([H:10008])[C:10006]([H:10013])([H:10014])[H:10015])([H:10016])[H:10017])([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023])[Cl:10005])[O-:10002])[H:10025].[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]', ('3\tpi\t1\t2;2\tsp3\tNone\t2', '10024\tsigma\t10003\t2;10001\tsigma\t10004\t2'), '140') 8.20782359135

C[C@H]1CCCC[C@@]1(C(=C)[O-])Cl.C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].C[C@H]1CCCC[C@@]1(C(=C)[O-])Cl.[Cl-:21]

[H:20][CH:21]=[C:22]([C@:23]1(CCCC[C@@H]1C)Cl)[O-].C[C@H]1CCCC[C@@]1([C:11](=[CH2:10])[O-:12])Cl>>[H:20][CH2:10][C:11](=[O:12])[C@]1(CCCC[C@@H]1C)Cl.C[C@H]1CCCC[C@@-:23]1Cl.[CH:21]#[C:22][O-]
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@@]1(C(=C)[O-])Cl.C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].C[C@H]1CCCC[C@@]1(C(=C)[O-])Cl.[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22]([C@:23]1(CCCC[C@@H]1C)Cl)[O-].C[C@H]1CCCC[C@@]1([C:11](=[CH2:10])[O-:12])Cl>>[H:20][CH2:10][C:11](=[O:12])[C@]1(CCCC[C@@H]1C)Cl.C[C@H]1CCCC[C@@-:23]1Cl.[CH:21]#[C:22][O-] 10,11=10,20;12=11;20,21=21,22;22,23=23

114914
('h', '[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '4\tpi\t3\t2;1\tpi\t2\t2'), '140') 3.09483895892
('l', '[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '11\tsigma\t10\t2'), '140') 0.452656471181
$CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C$ $CC[O:21][C:20](=O)/[CH:10]=[C:11](/C)\[O-:12].C1CC=CC(=O)C1>>CC[O-:21].C[C:11](=[O:12])[CH:10]=[C:20]=O.C1CC=CC(=O)C1$
CC[O:21][C:20](=O)/[CH:10]=[C:11](/C)\[O-:12].C1CC=CC(=O)C1>>CC[O-:21].C[C:11](=[O:12])[CH:10]=[C:20]=O.C1CC=CC(=O)C1
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_C-O CC[O:21][C:20](=O)/[CH:10]=[C:11](/C)\[O-:12].C1CC=CC(=O)C1>>CC[O-:21].C[C:11](=[O:12])[CH:10]=[C:20]=O.C1CC=CC(=O)C1 10,11=10,20;12=11;20,21=21

127829
('h', '[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[O:6][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '140') 3.65023432059
('l', '[H:4][C:3]([H:11])([H:12])[C:1](=[O:2])[O:6][C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[H:17].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:5]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '140') 2.78131733311

[H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23]

CC[O-:10].CCO[C:20](=[O:21])C>>CCO[C:20](C)([O-:21])[O:10]CC
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])OCC.CC[O-:10]>>[H:20][O:10]CC.CCO[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].CCO[C:20](=[O:21])C>>CCO[C:20](C)([O-:21])[O:10]CC 10=20;20,21=21

135672
('h', '[H:10][C:1](=[O:2])[C:3]([H:4])([H:8])[H:9].[H:11][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '140') 4.112388958
('l', '[H:10][C:1](=[O:2])[C:3]([H:4])([H:8])[H:9].[H:11][C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[O-:5]', ('5\tsp3\tNone\t2', '10\tsigma\t1\t2'), '140') 4.03168818167

[H:20][CH2:21][CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23]

[H:20][C:21](=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C-:21]=O
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20][C:21](=O)C.CC[O-:10]>>[H:20][O:10]CC.C[C-:21]=O 10=20;20,21=21

138759
('h', '[H:24][C:13]([H:25])([H:26])[C:12]([H:22])([H:23])[O:11]/[C:3](=[C:1](/[C:9](=[O:10])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])\\[C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[C:16]([H:31])([H:32])[C:4]([H:33])([H:34])[Br:5])/[O-:2]', ('1\tpi\t3\t2;2\tsp3\tNone\t2', '4\tsigma\t5\t2'), '140') 3.36595995348
('l', '[H:24][C:13]([H:25])([H:26])[C:12]([H:22])([H:23])[O:11]/[C:3](=[C:1](/[C:9](=[O:10])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19])\\[C:14]([H:27])([H:28])[C:15]([H:29])([H:30])[C:16]([H:31])([H:32])[C:4]([H:33])([H:34])[Br:5])/[O-:2]', ('1\tpi\t3\t2;2\tsp3\tNone\t2', '9\tsigma\t8\t2'), '140') 2.09889357888
$CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)OCC.[Br-:21]$ $CCO/[C:11](=[C:10](\CCCCBr)/[C:20](=O)[O:21]CC)/[O-:12]>>CC[O-:21].CCO[C:11](=[O:12])[C:10](=[C:20]=O)CCCCBr$
CCO/[C:11](=[C:10](\CCCCBr)/[C:20](=O)[O:21]CC)/[O-:12]>>CC[O-:21].CCO[C:11](=[O:12])[C:10](=[C:20]=O)CCCCBr
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
n_O > π_C=C > σ^*_C-Br CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[C:10]1(CCC[CH2:20]1)C(=O)OCC.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O CCO/[C:11](=[C:10](\CCCCBr)/[C:20](=O)[O:21]CC)/[O-:12]>>CC[O-:21].CCO[C:11](=[O:12])[C:10](=[C:20]=O)CCCCBr 10,11=10,20;12=11;20,21=21

147156
('h', '[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '140') 3.16467473028
('l', '[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]', ('5\tsp3\tNone\t2', '37\tsigma\t15\t2;1\tpi\t2\t2'), '140') 1.72399251408

CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC(=O)c2ccccc2.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])OC(=O)c2ccccc2
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC(=O)c2ccccc2.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)CC(=O)[CH:21]=[C:22]([O-:23])OC(=O)c2ccccc2 10=20;20,21=21,22;22,23=23

148843
('h', '[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '140') 1.76783607752
('l', '[H:24][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:23])[H:22])[C:8]([H:20])([H:21])[C:6](=[O:7])[C:3]([H:4])([H:19])[C:1](=[O:2])[O:15][C:16]([H:27])([H:28])[H:29])[H:26])[H:25].[H:30][C:17]([H:31])([H:32])[C:18]([H:33])([H:34])[O-:5]', ('5\tsp3\tNone\t2', '20\tsigma\t8\t2;6\tpi\t7\t2'), '140') 1.42373475259

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23]

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)OC.CC[O-:10]>>[H:20][O:10]CC.COC(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)OC.CC[O-:10]>>[H:20][O:10]CC.COC(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23

154667
('h', '[H:10][C:6]([H:11])([H:12])[C:1](=[O:2])[N:3]([H:4])[H:9].[H:13][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '140') 2.851687078
('l', '[H:10][C:6]([H:11])([H:12])[C:1](=[O:2])[N:3]([H:4])[H:9].[H:13][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '140') 1.95986188587

[H:20][NH:21][C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[NH:21])[O-:23]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-N [H:20][NH:21]C(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)[NH-:21] 10=20;20,21=21
n_O > σ^*_H-N > π^*_C=O [H:20][NH:21][C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.C[C:22](=[NH:21])[O-:23] 10=20;20,21=21,22;22,23=23

154888
('h', '[H:12][C:6]([H:13])([H:14])[C:3]([H:2])([H:11])[C@:4]([H:7])([C:8]([H:15])([H:16])[H:17])[Br:5].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:1]', ('1\tsp3\tNone\t2', '2\tsigma\t3\t2;4\tsigma\t5\t2'), '140') 5.48310545392
('l', '[H:12][C:6]([H:13])([H:14])[C:3]([H:2])([H:11])[C@:4]([H:7])([C:8]([H:15])([H:16])[H:17])[Br:5].[H:18][C:9]([H:19])([H:20])[C:10]([H:21])([H:22])[O-:1]', ('1\tsp3\tNone\t2', '4\tsigma\t5\t2'), '140') 4.50236321346

[H:20][CH:21](C)[C@H:22](C)[Br:23].CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C@@H:22]C.[Br-:23]

CC[C@H:20](C)[Br:21].CC[O-:10]>>CC[C@@H:20](C)[O:10]CC.[Br-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C@H:22](C)[Br:23].CC[O-:10]>>[H:20][O:10]CC.C[CH:21]=[C@@H:22]C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-Br CC[C@H:20](C)[Br:21].CC[O-:10]>>CC[C@@H:20](C)[O:10]CC.[Br-:21] 10=20;20,21=21

172504
('h', '[H-:5].[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9]', ('5\ts\tNone\t2', '4\tsigma\t3\t2'), '17') 1.62573404966
('l', '[H-:5].[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9]', ('5\ts\tNone\t2', '10\tsigma\t1\t2;3\tsigma\t7\t2'), '17') -2.05617693524

[H-:10].[H:20][C@@:21](C)(CC)[N+](=O)[O-]>>[H:10][H:20].CC[C@@-:21](C)[N+](=O)[O-]

[H-:10].[H:20][CH2:21][C@H:22](CC)[N+:23](=O)[O-]>>[H:10][H:20].CC[C@H:22]=[CH2:21].[N:23](=O)[O-]
( 10 s None 2 20 sigma 21 2 )
( 10 s None 2 20 sigma 21 2; 22 sigma 23 2 )
n_H > σ^*_H-C [H-:10].[H:20][C@@:21](C)(CC)[N+](=O)[O-]>>[H:10][H:20].CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_H > σ^*_H-C > σ^*_C-N [H-:10].[H:20][CH2:21][C@H:22](CC)[N+:23](=O)[O-]>>[H:10][H:20].CC[C@H:22]=[CH2:21].[N:23](=O)[O-] 10=20;20,21=21,22;22,23=23

175361
('h', '[H-:5].[H:4][C:3]([H:9])([C:1]#[N:2])[N+:6](=[O:7])[O-:8]', ('5\ts\tNone\t2', '4\tsigma\t3\t2'), '17') 0.682756351056
('l', '[H-:5].[H:4][C:3]([H:9])([C:1]#[N:2])[N+:6](=[O:7])[O-:8]', ('5\ts\tNone\t2', '2\tpi\t1\t2;3\tsigma\t6\t2'), '17') -0.313801918944

[H-:10].[CH2:22]([C:21]#[N:20])[N+:23](=O)[O-]>>[H:10][N:20]=[C:21]=[CH2:22].[N:23](=O)[O-]
( 10 s None 2 20 sigma 21 2 )
( 10 s None 2 20 pi 21 2; 22 sigma 23 2 )
n_H > σ^*_H-C [H-:10].[H:20][CH:21](C#N)[N+](=O)[O-]>>[H:10][H:20].[CH-:21](C#N)[N+](=O)[O-] 10=20;20,21=21
n_H > π^*_N#C > σ^*_C-N [H-:10].[CH2:22]([C:21]#[N:20])[N+:23](=O)[O-]>>[H:10][N:20]=[C:21]=[CH2:22].[N:23](=O)[O-] 10=20;20,21=21,22;22,23=23

180963
('h', '[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '19') 7.26672761769
('l', '[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]', ('2\tsp3\tNone\t2', '1\tsigma\t5\t2'), '19') 7.23432540567

C[CH2:21][C@@H:20]([O-:10])O[C@H](C)[O-]>>C[CH2-:21].C[C@H]([O-])O[C@@H:20]=[O:10]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-O CC[C@@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@H:20]=[O:10].C[C@@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C@@H:20]([O-:10])O[C@H](C)[O-]>>C[CH2-:21].C[C@H]([O-])O[C@@H:20]=[O:10] 10=20;20,21=21

185993
('h', '[H:22]/[C:10](=[N:9]\\[O:8][C@@:1]([C:7]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:16])([H:17])[H:18])/[C@:11]([H:12])([C:13]([H:23])([H:24])[O:14][H:25])[O:15][H:26]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '790') 4.55623008693
('l', '[H:22]/[C:10](=[N:9]\\[O:8][C@@:1]([C:7]([H:19])([H:20])[H:21])([O-:2])[O:3][C:5](=[O:6])[C:4]([H:16])([H:17])[H:18])/[C@:11]([H:12])([C:13]([H:23])([H:24])[O:14][H:25])[O:15][H:26]', ('2\tsp3\tNone\t2', '1\tsigma\t8\t2'), '790') 4.49233611285

CC(=O)[O:21][C@:20](C)([O-:10])O/N=C/[C@H](CO)O>>CC(=O)[O-:21].C[C@:20](=[O:10])O/N=C/[C@H](CO)O

CC(=O)O[C@:20](C)([O-:10])[O:21]/N=C/[C@H](CO)O>>C[C@@:20](=[O:10])OC(=O)C.C([C@@H](/C=N/[O-:21])O)O
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-O CC(=O)[O:21][C@:20](C)([O-:10])O/N=C/[C@H](CO)O>>CC(=O)[O-:21].C[C@:20](=[O:10])O/N=C/[C@H](CO)O 10=20;20,21=21
n_O > σ^*_C-O CC(=O)O[C@:20](C)([O-:10])[O:21]/N=C/[C@H](CO)O>>C[C@@:20](=[O:10])OC(=O)C.C([C@@H](/C=N/[O-:21])O)O 10=20;20,21=21

195011
('h', '[H:72][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:71])[H:70])[C:29]([H:68])([H:69])[C@:27]([H:28])([C:36](=[O:37])[O:38][C:39]([H:75])([H:76])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:77])[H:78])[O:46][C:47]([H:81])([H:82])[H:83])[H:79])[H:80])[N:26]([H:67])[C:24](=[O:25])[C@@:21]([H:22])([C:23]([H:64])([H:65])[H:66])[N:20]([H:63])[C:18](=[O:19])[O:3][C:2]([H:61])([H:62])[C:1]3([c:13]4[c:14]([c:15]([c:16]([c:17]([c:12]4-[c:11]5[c:4]3[c:5]([c:8]([c:9]([c:10]5[H:56])[H:55])[H:54])[H:53])[H:60])[H:59])[H:58])[H:57])[H:7])[H:74])[H:73].[H:84][C:48]1([C:52]([C:51]([N:6]([C:50]([C:49]1([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:85]', ('6\tsp3\tNone\t2', '7\tsigma\t1\t2;2\tsigma\t3\t2'), '792') 9.78053315264
('l', '[H:72][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:71])[H:70])[C:29]([H:68])([H:69])[C@:27]([H:28])([C:36](=[O:37])[O:38][C:39]([H:75])([H:76])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:77])[H:78])[O:46][C:47]([H:81])([H:82])[H:83])[H:79])[H:80])[N:26]([H:67])[C:24](=[O:25])[C@@:21]([H:22])([C:23]([H:64])([H:65])[H:66])[N:20]([H:63])[C:18](=[O:19])[O:3][C:2]([H:61])([H:62])[C:1]3([c:13]4[c:14]([c:15]([c:16]([c:17]([c:12]4-[c:11]5[c:4]3[c:5]([c:8]([c:9]([c:10]5[H:56])[H:55])[H:54])[H:53])[H:60])[H:59])[H:58])[H:57])[H:7])[H:74])[H:73].[H:84][C:48]1([C:52]([C:51]([N:6]([C:50]([C:49]1([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:85]', ('6\tsp3\tNone\t2', '28\tsigma\t27\t2;36\tpi\t37\t2'), '792') 8.23640950713

[H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3

[H:20][C@@:21](Cc1ccccc1)([C:22](=[O:23])OCc2ccc(cc2)OC)NC(=O)[C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@@:21](=[C:22]([O-:23])OCc1ccc(cc1)OC)Cc2ccccc2)NC(=O)OCC3c4ccccc4-c5c3cccc5
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C=O [H:20][C@@:21](Cc1ccccc1)([C:22](=[O:23])OCc2ccc(cc2)OC)NC(=O)[C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@@:21](=[C:22]([O-:23])OCc1ccc(cc1)OC)Cc2ccccc2)NC(=O)OCC3c4ccccc4-c5c3cccc5 10=20;20,21=21,22;22,23=23

197376
('h', '[H:9][C:5]([H:10])([H:11])[C:4](=[N+:1]([H:2])[O:7][H:15])[C:6]([H:12])([H:13])[H:14].[H:16][N:3]([H:17])[O:8][H:18]', ('3\tsp3\tNone\t2', '2\tsigma\t1\t2'), '796') -1.79413143393
('l', '[H:9][C:5]([H:10])([H:11])[C:4](=[N+:1]([H:2])[O:7][H:15])[C:6]([H:12])([H:13])[H:14].[H:16][N:3]([H:17])[O:8][H:18]', ('8\tsp3\tNone\t2', '2\tsigma\t1\t2'), '796') -1.94597191671

[H:20][N+:21](=C(C)C)O.N[OH:10]>>[H:20][OH+:10]N.CC(=[N:21]O)C
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_H-N [H:20][N+:21](=C(C)C)O.[NH2:10]O>>[H:20][NH2+:10]O.CC(=[N:21]O)C 10=20;20,21=21
n_O > σ^*_H-N [H:20][N+:21](=C(C)C)O.N[OH:10]>>[H:20][OH+:10]N.CC(=[N:21]O)C 10=20;20,21=21

197916
('h', '[H:14][C:6]([H:15])([H:16])[C:2]([H:12])([H:13])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:9])([H:10])[H:11].[H:17][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '87') 6.0767196083
('l', '[H:14][C:6]([H:15])([H:16])[C:2]([H:12])([H:13])[C@:3]([H:4])([C:7]#[N:8])[C:1]([H:9])([H:10])[H:11].[H:17][O-:5]', ('5\tsp3\tNone\t2', '7\tpi\t8\t2'), '87') 4.61578950276

CC[C@@H](C)[C:20]#[N:21].[OH-:10]>>CC[C@@H](C)[C:20](=[N-:21])[OH:10]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)C#N.[OH-:10]>>[H:20][OH:10].CC[C@@-:21](C)C#N 10=20;20,21=21
n_O > π^*_C#N CC[C@@H](C)[C:20]#[N:21].[OH-:10]>>CC[C@@H](C)[C:20](=[N-:21])[OH:10] 10=20;20,21=21

203144
('h', '[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])[C:16]([H:27])([H:28])[C:6](=[N:5][H:29])[O-:7])[H:22]', ('5\tpi\t6\t2;7\tsp3\tNone\t2', '4\tsigma\t3\t2'), '87') -1.22809972951
('l', '[H:19][C:9](=[C:8]([H:18])[C:1](=[O:2])[N:3]([H:4])[H:17])[H:20].[H:21][C:10](=[C:11]([H:23])[C:12](=[O:13])[N:14]([H:24])[C:15]([H:25])([H:26])[C:16]([H:27])([H:28])[C:6](=[N:5][H:29])[O-:7])[H:22]', ('5\tpi\t6\t2;7\tsp3\tNone\t2', '9\tpi\t8\t2;1\tpi\t2\t2'), '87') -2.19138506137

[H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.C=CC(=O)[NH-:21]

[CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>C=CC(=O)NCC[C:11](=[O:12])[NH:10][CH2:20][CH:21]=[C:22](N)[O-:23]
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
n_O > π_N=C > σ^*_H-N [H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>[H:20][NH:10][C:11](=[O:12])CCNC(=O)C=C.C=CC(=O)[NH-:21] 10,11=10,20;12=11;20,21=21
n_O > π_N=C > π^*_C=C > π^*_C=O [CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]>>C=CC(=O)NCC[C:11](=[O:12])[NH:10][CH2:20][CH:21]=[C:22](N)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23

203291
('h', '[H:14][C:4](=[C:3]([H:16])[C:1]#[N:2])[H:15].[H:12][C:7](=[C:8]([C:5]([H:6])([H:10])[H:11])[O-:9])[H:13]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '4\tpi\t3\t2;1\tpi\t2\t2'), '87') -0.873706695068
('l', '[H:14][C:4](=[C:3]([H:16])[C:1]#[N:2])[H:15].[H:12][C:7](=[C:8]([C:5]([H:6])([H:10])[H:11])[O-:9])[H:13]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '1\tpi\t2\t2'), '87') -0.897861825379

C[C:11](=[CH2:10])[O-:12].[CH2:20]=[CH:21][C:22]#[N:23]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]=[N-:23]

C[C:11](=[CH2:10])[O-:12].C=C[C:20]#[N:21]>>C[C:11](=[O:12])[CH2:10][C:20](=[N-:21])C=C
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2 )
n_O > π_C=C > π^*_C=C > π^*_C#N C[C:11](=[CH2:10])[O-:12].[CH2:20]=[CH:21][C:22]#[N:23]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]=[N-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C#N C[C:11](=[CH2:10])[O-:12].C=C[C:20]#[N:21]>>C[C:11](=[O:12])[CH2:10][C:20](=[N-:21])C=C 10,11=10,20;12=11;20,21=21

205688
('h', '[H:31][C:13]1([C:14](=[O:15])[C@@:9]([C:10]([C:11]([C:12]1([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([C:16]([H:33])([H:34])[H:35])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]([H:18])([H:19])[H:20])[H:32].[H:36][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '87') 1.04495148538
('l', '[H:31][C:13]1([C:14](=[O:15])[C@@:9]([C:10]([C:11]([C:12]1([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([C:16]([H:33])([H:34])[H:35])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]([H:18])([H:19])[H:20])[H:32].[H:36][O-:5]', ('5\tsp3\tNone\t2', '31\tsigma\t13\t2;14\tpi\t15\t2'), '87') 0.819183484459

[H:20][CH:21](C)[C:22](=[O:23])CC[C@]1(CCCCC1=O)C.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22](CC[C@]1(CCCCC1=O)C)[O-:23]

[H:20][CH:21]1CCC[C@]([C:22]1=[O:23])(C)CCC(=O)CC.[OH-:10]>>[H:20][OH:10].CCC(=O)CC[C@]1(CCC[CH:21]=[C:22]1[O-:23])C
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@]1(CCCCC1=O)C.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22](CC[C@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1CCC[C@]([C:22]1=[O:23])(C)CCC(=O)CC.[OH-:10]>>[H:20][OH:10].CCC(=O)CC[C@]1(CCC[CH:21]=[C:22]1[O-:23])C 10=20;20,21=21,22;22,23=23

207070
('h', '[H:31][C:13]1([C:14](=[O:15])[C@:9]([C:10]([C:11]([C:12]1([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([C:16]([H:33])([H:34])[H:35])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]([H:18])([H:19])[H:20])[H:32].[H:36][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '87') 1.04495148538
('l', '[H:31][C:13]1([C:14](=[O:15])[C@:9]([C:10]([C:11]([C:12]1([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([C:16]([H:33])([H:34])[H:35])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]([H:18])([H:19])[H:20])[H:32].[H:36][O-:5]', ('5\tsp3\tNone\t2', '21\tsigma\t7\t2;1\tpi\t2\t2'), '87') 0.533920609901

[H:20][CH:21](C[C@@]1(CCCCC1=O)C)[C:22](=[O:23])CC.[OH-:10]>>[H:20][OH:10].CC[C:22](=[CH:21]C[C@@]1(CCCCC1=O)C)[O-:23]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@@]1(CCCCC1=O)C.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22](CC[C@@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C[C@@]1(CCCCC1=O)C)[C:22](=[O:23])CC.[OH-:10]>>[H:20][OH:10].CC[C:22](=[CH:21]C[C@@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23

221818
('h', '[H:14][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:10][H:18].[H:19][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '87') 0.962354710542
('l', '[H:14][C:1](=[O:2])[C@@:3]([H:4])([C:6]([H:11])([H:12])[H:13])[C@:7]([H:8])([C:9]([H:15])([H:16])[H:17])[O:10][H:18].[H:19][O-:5]', ('5\tsp3\tNone\t2', '18\tsigma\t10\t2'), '87') 0.5342035424

[H:20][C@@:21](C)([CH:22]=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@@:21](=[CH:22][O-:23])C)O

[H:20][O:21][C@@H](C)[C@H](C)C=O.[OH-:10]>>[H:20][OH:10].C[C@H](C=O)[C@H](C)[O-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([CH:22]=[O:23])[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([C@@:21](=[CH:22][O-:23])C)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21][C@@H](C)[C@H](C)C=O.[OH-:10]>>[H:20][OH:10].C[C@H](C=O)[C@H](C)[O-:21] 10=20;20,21=21

235119
('h', '[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '87') 0.506462936949
('l', '[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24].[H:32][O-:5]', ('5\tsp3\tNone\t2', '19\tsigma\t8\t2;6\tpi\t7\t2'), '87') 0.364148420833

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23]

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)N(C)C.[OH-:10]>>[H:20][OH:10].CN(C)C(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23

235277
('h', '[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21].[H:23][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '87') 0.725120593482
('l', '[H:20][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:19])[H:18])[C:8]([H:16])([H:17])[C:1](=[O:2])[C:3]([H:4])([H:15])[C:6]#[N:7])[H:22])[H:21].[H:23][O-:5]', ('5\tsp3\tNone\t2', '16\tsigma\t8\t2;1\tpi\t2\t2'), '87') 0.41765751265

[H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23]

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC#N.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[CH:21]=[C:22](CC#N)[O-:23]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C#N)[C:22](=[O:23])Cc1ccccc1.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C[C:22](=[CH:21]C#N)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC#N.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)[CH:21]=[C:22](CC#N)[O-:23] 10=20;20,21=21,22;22,23=23

236604
('h', '[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '87') 1.97665604292
('l', '[H:33][c:19]1[c:20]([c:21]([c:16]([c:17]([c:18]1[H:32])[H:31])[C:14](=[O:15])[O:13][C:1](=[O:2])/[C:12](=[C:11](/[C:10]([H:28])([H:29])[c:7]2[c:8]([c:9]([c:3]([c:4]([c:6]2[H:25])[H:24])[H:23])[H:27])[H:26])\\[O:22][H:36])/[H:30])[H:35])[H:34].[H:37][O-:5]', ('5\tsp3\tNone\t2', '36\tsigma\t22\t2'), '87') 0.566252219669

c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O

$[H:20][O:21]/C(=C\C(=O)OC(=O)c1ccccc1)/Cc2ccccc2.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/[O-:21]$
[H:20][O:21]/C(=C\C(=O)OC(=O)c1ccccc1)/Cc2ccccc2.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/[O-:21]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > π^*_C=O c1ccc(cc1)C/C(=C/[C:20](=[O:21])OC(=O)c2ccccc2)/O.[OH-:10]>>c1ccc(cc1)C/C(=C/[C:20]([OH:10])([O-:21])OC(=O)c2ccccc2)/O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]/C(=C\C(=O)OC(=O)c1ccccc1)/Cc2ccccc2.[OH-:10]>>[H:20][OH:10].c1ccc(cc1)C/C(=C/C(=O)OC(=O)c2ccccc2)/[O-:21] 10=20;20,21=21

243186
('h', '[H:13][C:6]1=[C:5]([C:1](=[C:2]([C:3](=[C:4]1[N+:8](=[O:9])[O-:11])[H:14])[H:15])[I:7])[H:12].[H:16][O-:10]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2;3\tpi\t4\t2'), '87') 6.32419018428
('l', '[H:13][C:6]1=[C:5]([C:1](=[C:2]([C:3](=[C:4]1[N+:8](=[O:9])[O-:11])[H:14])[H:15])[I:7])[H:12].[H:16][O-:10]', ('10\tsp3\tNone\t2', '4\tsigma\t6\t2'), '87') 5.70073841249

C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[OH-:10]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([OH:10])I

[CH:21]1=CC(=CC=[C:20]1[N+](=O)[O-])I.[OH-:10]>>[CH-:21]=CC(=CC=[C:20]([N+](=O)[O-])[OH:10])I
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > π^*_C=C > π^*_C=C C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[OH-:10]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([OH:10])I 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH:21]1=CC(=CC=[C:20]1[N+](=O)[O-])I.[OH-:10]>>[CH-:21]=CC(=CC=[C:20]([N+](=O)[O-])[OH:10])I 10=20;20,21=21

Total pairs: 245429
Total Errors: 1531
Num Skipped: 1462