smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
BrC=1C=C(C(=NC1C)Cl)C#N>CC(C)C[AlH]CC(C)C.ClCCl>BrC=1C(=NC(=C(C=O)C1)Cl)C | 3 |
[C:1]([N:4]1[CH2:8][CH2:7][CH2:6][C@H:5]1[CH2:9][C:10]#[N:11])(=O)[CH3:2].[H-].[Al+3].[Li+].[H-].[H-].[H-].C(O)C>C1COCC1>[CH2:1]([N:4]1[CH2:8][CH2:7][CH2:6][C@H:5]1[CH2:9][CH2:10][NH2:11])[CH3:2] | 1 |
C1(CC1)C(=O)C1=CNC2=NC=C(N=C21)NC2CCN(CC2)C(=O)OC(C)(C)C>ClCCl.Cl>Cl.C1(CC1)C(=O)C1=CNC2=NC=C(N=C21)NC2CCNCC2 | 3 |
C(#N)C1=CC2=C(C3=C(O2)C=CC(=C3)S(=O)(=O)N[C@@H](C(=O)OC)C(C)C)C=C1>N(C)(C)C=O.CCN(CC)CC.Cl.NO>ONC(=N)C1=CC2=C(C3=C(O2)C=CC(=C3)S(=O)(=O)N[C@@H](C(=O)OC)C(C)C)C=C1 | 3 |
C(C)OC(CN(C1=C(C=CC(=C1)C1=NOC(=N1)C)C)CC(=O)OCC)=O>>CC1=C(C=C(C=C1)C1=NOC(=N1)C)N(CC(=O)O)CC(=O)O | 5 |
ClC=1C=C2C=CNC(C2=CN1)=O>>ClC1=NC=CC2=CC(=NC=C12)Cl | 5 |
FC1=NC(=CC=C1)C>>FC1=NC(=CC=C1)C=O | 5 |
NC1=C(C(=NN1C1CCCC1)CC)C(=O)O>>C1(CCCC1)N1N=C(C(=C1N)C(=O)ON1N=NC=2C1=NC=CC2)CC | 5 |
CC=1C(=C(C=CC1)N1N=NN(C1=O)C)COC1=C(C=C(C=C1)C1=NN(C(=C1C)C(=O)OCC)C)C>>CN1N=C(C(=C1C(=O)O)C)C1=CC(=C(C=C1)OCC1=C(C=CC=C1N1N=NN(C1=O)C)C)C | 5 |
Cl.N[C@H](C(=O)OC(C)(C)C)CC1=CC=C(C=C1)OCC#CC>C(=O)O.C1(=CC=CC=C1)OC>N[C@H](C(=O)O)CC1=CC=C(C=C1)OCC#CC | 3 |
BrC1SC2C(Cl)=NC=NC=2C=1.C[C@@H](O)C#C.[Cl:17][C:18]1[CH:19]=[C:20]([NH:33][C:34]2[C:35]3[S:42][C:41]([C:43]#[C:44][C@@H:45]([N:47]4C(=O)C5C(=CC=CC=5)C4=O)[CH3:46])=[CH:40][C:36]=3[N:37]=[CH:38][N:39]=2)[CH:21]=[CH:22][C:23]=1[O:24][CH2:25][C:26]1[CH:31]=[CH:30][CH:29]=[C:28]([F:32])[CH:27]=1>>[NH2:47][C@@H:45]([CH3:46]... | 2 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:8]2[N:13]=[C:12]([C:14]([OH:16])=O)[CH:11]=[CH:10][C:9]=2[CH3:17])[CH:5]=[CH:6][CH:7]=1.[CH3:18][C:19]([CH3:26])([C:21]1[S:22][CH:23]=[CH:24][N:25]=1)[NH2:20]>>[CH3:18][C:19]([NH:20][C:14]([C:12]1[CH:11]=[CH:10][C:9]([CH3:17])=[C:8]([C:4]2[CH:5]=[CH:6][CH:7]=[C:2]([Cl:1])[CH:3]=2)[N:13]=1)=[... | 1 |
O1C=CC=C1[C:6]([CH2:8][C:9]#[N:10])=O.[O-]CC.[Na+].[CH3:15][O:16][C:17]1[CH:22]=[CH:21][C:20]([NH:23][N:24]=[C:25](Br)[C:26]([F:29])([F:28])[F:27])=[CH:19][CH:18]=1>C(O)C>[CH3:15][O:16][C:17]1[CH:22]=[CH:21][C:20]([N:23]2[CH:6]=[C:8]([C:9]#[N:10])[C:25]([C:26]([F:29])([F:28])[F:27])=[N:24]2)=[CH:19][CH:18]=1.[O:16]1[CH... | 1 |
C1COCCN1.NC1=CC=C(C=N1)C1=NC2=CC=C(C=C2C(=C1)C(=O)O)Cl>O.ClCCl.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>NC1=CC=C(C=N1)C1=NC2=CC=C(C=C2C(=C1)C(=O)N1CCOCC1)Cl | 3 |
N(N)C(=O)OC(C)(C)C.C1(CC1)C(=O)Cl>ClCCl.CCN(CC)CC>C1(CC1)C(=O)NNC(=O)OC(C)(C)C | 3 |
C(CCC)OB(OCCCC)C=C.BrC=1C=C(OC1)C=O.ClC1=CC=C(CC=2C=C(SC2)C=O)C=C1>>C(=C)C=1C=C(OC1)C=O | 5 |
C(C)OC(=O)C1NC(C=2NC3=CC=CC(=C3C2C1COC)COC(C)=O)C(=O)O>CO[H].ClCCl.[O].N(=NC(=O)OCC)C(=O)OCC>C(C)OC(=O)C=1N=CC=2NC3=CC=CC(=C3C2C1COC)COC(C)=O | 3 |
C(C)OC(CN)OCC.C(C)(C)(C)OC(NCCN=C=O)=O>C1(=CC=CC=C1)C>C(C)(C)(C)OC(NCCNC(=O)NCC(OCC)OCC)=O | 3 |
[Si]([O:8][CH2:9][CH:10]([O:44][C:45]([C:60]1[CH:65]=[CH:64][CH:63]=[CH:62][CH:61]=1)([C:54]1[CH:59]=[CH:58][CH:57]=[CH:56][CH:55]=1)[C:46]1[CH:51]=[CH:50][CH:49]=[C:48]([O:52][CH3:53])[CH:47]=1)[CH2:11][CH2:12][N:13]1[CH:21]=[N:20][C:19]2[C:14]1=[N:15][C:16]([C:25]([C:38]1[CH:43]=[CH:42][CH:41]=[CH:40][CH:39]=1)([C:32... | 1 |
[C:1]([C:5]1[CH:6]=[C:7]2[C:12](=[C:13]([F:15])[CH:14]=1)[C:11](=[O:16])[N:10]([C:17]1[N:24]=[CH:23][CH:22]=[C:21]([C:25]3[CH:30]=[C:29]([NH:31][C:32]4[CH:37]=[CH:36][C:35]([S:38]([CH3:41])(=[O:40])=[O:39])=[CH:34][N:33]=4)[C:28](=[O:42])[N:27]([CH3:43])[CH:26]=3)[C:18]=1[CH:19]=[O:20])[N:9]=[CH:8]2)([CH3:4])([CH3:3])[... | 1 |
FC1=CC=C(C=O)C=C1>>FC1=CC=C(CN2CCCCC2)C=C1 | 5 |
[CH3:1][C:2]1[CH:8]=[C:7]([I:9])[CH:6]=[CH:5][C:3]=1[NH2:4].[Li+].CC([N-]C(C)C)C.[NH:18]1[C:22](C2C=C(Cl)C=CC=2F)=[N:21][N:20]=[N:19]1.C(Cl)[Cl:32].CO>C1COCC1>[Cl:32][C:7]1([I:9])[CH:6]=[CH:5][CH:3]([NH2:4])[C:2]([C:22]2[NH:21][N:20]=[N:19][N:18]=2)([CH3:1])[CH2:8]1 | 1 |
C1(CC1)C(=O)N1C2=C(N3C(CC1)CN(CC3)C(=O)OC(C)(C)C)N=CC=C2>>C1(CC1)CN1C2=C(N3C(CC1)CNCC3)N=CC=C2 | 5 |
[Cl:1]Cl.[CH2:3]([N:5]1[CH:9]=[C:8]([CH3:10])[CH:7]=[N:6]1)[CH3:4].[OH-].[Na+]>ClCCCl>[Cl:1][C:9]1[N:5]([CH2:3][CH3:4])[N:6]=[CH:7][C:8]=1[CH3:10] | 1 |
COCOC=1C=CC=2[C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@H]3CC(C2C1)=O)OCOC)C.ICCCCOCCOCCOCC1=CC=CC=C1>CC(C)(C)[O-].[K+].C1CCCO1>C(C1=CC=CC=C1)OCCOCCOCCCC[C@@H]1C(C=2C=C(C=CC2[C@H]2CC[C@@]3([C@H](CC[C@H]3[C@H]12)OCOC)C)OCOC)=O | 3 |
[CH2:1]([C:3]1[CH:8]=[CH:7][C:6]([CH:9]2[CH2:14][N:13]([C:15]([N:17]3[CH2:22][CH2:21][CH:20]([OH:23])[CH2:19][CH2:18]3)=[O:16])[CH2:12][CH:11]([C:24]([OH:26])=O)[CH2:10]2)=[CH:5][CH:4]=1)[CH3:2].C(N1C=CN=C1)(N1C=CN=C1)=O.O[N:40]=[C:41]([O:43][CH:44]([CH3:46])[CH3:45])[NH2:42]>CN(C=O)C.O1CCOCC1>[CH2:1]([C:3]1[CH:4]=[CH:... | 1 |
F[C:2]1[CH:11]=[CH:10][C:5]([C:6]([O:8][CH3:9])=[O:7])=[CH:4][C:3]=1[CH3:12].[Br:13][C:14]1[C:19]([CH2:20][CH3:21])=[CH:18][CH:17]=[CH:16][C:15]=1[OH:22].C(=O)([O-])[O-].[K+].[K+].O>CS(C)=O>[Br:13][C:14]1[C:19]([CH2:20][CH3:21])=[CH:18][CH:17]=[CH:16][C:15]=1[O:22][C:2]1[CH:11]=[CH:10][C:5]([C:6]([O:8][CH3:9])=[O:7])=[... | 1 |
N1(C2CC[N:8]([CH2:11][C:12]3[S:13][C:14]4[N:15]=[C:16]([Cl:27])[N:17]=[C:18]([N:21]5[CH2:26][CH2:25][O:24][CH2:23][CH2:22]5)[C:19]=4[N:20]=3)[CH2:7]C2)CCC1.[N:28]1([C:34]([CH3:39])([CH3:38])[C:35]([NH2:37])=[O:36])[CH2:33]CN[CH2:30][CH2:29]1>>[Cl:27][C:16]1[N:17]=[C:18]([N:21]2[CH2:22][CH2:23][O:24][CH2:25][CH2:26]2)[C... | 1 |
C(C)OC(=C)[Sn](CCCC)(CCCC)CCCC.BrC1=CN=C(C2=CN=C(C=C12)Cl)OC1CN(C1)C(C)=O>C1(=CC=CC=C1)C.[F-].[K+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>ClC=1C=C2C(=CN=C(C2=CN1)OC1CN(C1)C(C)=O)C(=C)OCC | 3 |
[CH3:1][O:2][C:3]([C:12]1[CH:17]=[C:16]([C:18]([OH:27])([C:23]([F:26])([F:25])[F:24])[C:19]([F:22])([F:21])[F:20])[CH:15]=[C:14]([C:28]([O:37][CH3:38])([C:33]([F:36])([F:35])[F:34])[C:29]([F:32])([F:31])[F:30])[CH:13]=1)([C:8]([F:11])([F:10])[F:9])[C:4]([F:7])([F:6])[F:5].C(Cl)(=[O:42])C=C>>[C:18]([OH:27])(=[O:42])[CH:... | 1 |
[C:1]([O:5][C:6]([NH:8][C@H:9]([C:17]([OH:19])=[O:18])[CH2:10][CH:11]1[CH2:16][CH2:15][CH2:14][CH2:13][CH2:12]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[CH3:20]O>>[CH3:20][O:18][C:17](=[O:19])[C@H:9]([CH2:10][CH:11]1[CH2:16][CH2:15][CH2:14][CH2:13][CH2:12]1)[NH:8][C:6]([O:5][C:1]([CH3:4])([CH3:2])[CH3:3])=[O:7] | 1 |
[NH2:1][CH:2]1[CH2:7][CH2:6][N:5]([CH2:8][C:9]23[CH2:23][CH:16]([C:17]4[CH:18]=[CH:19][CH:20]=[CH:21][C:22]=42)[C:15]2[C:10]3=[CH:11][CH:12]=[CH:13][CH:14]=2)[CH2:4][CH2:3]1.Cl.[N:25]1[CH:30]=[CH:29][CH:28]=[CH:27][C:26]=1[CH2:31][C:32](O)=[O:33]>>[CH:21]1[C:22]2[C:9]3([CH2:8][N:5]4[CH2:6][CH2:7][CH:2]([NH:1][C:32](=[O... | 1 |
N(=[N+]=[N-])CCC1=NC(=CN=C1)C>CO[H].[HH].[Pd]>CC1=CN=CC(=N1)CCN | 3 |
CS(=O)(=O)OCCC(C)NC(=O)OCC1=CC=CC=C1>CC#N.CCN(CC)CC.N1CCCCC1>N1(CCCCC1)CCC(C)NC(OCC1=CC=CC=C1)=O | 3 |
[NH2:1][C:2]1[N:10]=[CH:9][N:8]=[C:7]2[C:3]=1[NH:4][C:5](=[O:25])[N:6]2[C:11]1[CH:12]=[C:13]([NH:17][C:18](=[O:24])[O:19][C:20]([CH3:23])([CH3:22])[CH3:21])[CH:14]=[CH:15][CH:16]=1.[Cl:26][C:27]1[CH:32]=[CH:31][C:30](B(O)O)=[CH:29][CH:28]=1.N1C=CC=CC=1>CN(C=O)C.CC([O-])=O.CC([O-])=O.[Cu+2]>[NH2:1][C:2]1[N:10]=[CH:9][N:... | 1 |
C1(=CC=CC=C1)P(O)(=O)C1=CC=CC=C1.ClC1=C(C=CC(=C1)Cl)N1CCCN2C1=NC=1C2=C(C=CC1)C(=O)O>>ClC1=C(C=CC(=C1)Cl)N1CCCN2C1=NC=1C2=C(C=CC1)N | 5 |
COC(CNC)OC.C12(CC3CC(CC(C1)C3)C2)C(=O)O>N(C)(C)C=O.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>COC(CN(C(=O)C12CC3CC(CC(C1)C3)C2)C)OC | 3 |
[CH3:1][N:2]([CH3:6])[CH2:3][CH2:4][OH:5].[H-].[Na+].[NH2:9][C:10]1[N:15]=[C:14]([C:16]2[C:24]3[C:23](O)=[CH:22][CH:21]=[N:20][C:19]=3[N:18]([CH2:26][O:27][CH2:28][CH2:29][Si:30]([CH3:33])([CH3:32])[CH3:31])[CH:17]=2)[CH:13]=[CH:12][N:11]=1.[NH4+].[OH-]>O.CN(C=O)C>[CH3:1][N:2]([CH3:6])[CH2:3][CH2:4][O:5][C:22]1[CH:23]=... | 2 |
C(C1=CC=CC=C1)[C@H]1N(C(OC1)=O)C([C@@H]([C@H]([C@H](C)OCC1=CC=CC=C1)OCC(=C)C)CC1=CC=C(C=C1)C)=O>>C(C1=CC=CC=C1)O[C@H]([C@@H]([C@H](CO)CC1=CC=C(C=C1)C)OCC(=C)C)C | 5 |
ClC1=CC=C(C(=N1)NCC=C)N.O=C1C(C(CC1)=O)OC(OC1C(CCC1=O)=O)=O>N(C)(C)C=O>ClC1=CC=C2C(=N1)N(C(N2)=O)CC=C | 3 |
ClC=1C=CC(=C2C=CC(=NC12)C)OC>Br>ClC=1C=CC(=C2C=CC(=NC12)C)O | 3 |
BrC1=CC=C(C=C1)O.CS(=O)(=O)OC1CN(C1)C(=O)OC(C)(C)C>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)(C)(C)OC(=O)N1CC(C1)OC1=CC=C(C=C1)Br | 3 |
C(C)N1N=C(C=C1OC1=C(C=C(C=C1)F)[N+](=O)[O-])C=1C=C(C#N)C=CC1>>NC1=C(OC2=CC(=NN2CC)C=2C=C(C#N)C=CC2)C=CC(=C1)F | 5 |
C(C)(C)(C)OC(=O)C1C(N(C2=C(CC1)C=CC(=C2)OC)CC)=O>C(Cl)(Cl)(Cl)[H].BrN1C(CCC1=O)=O>C(C)(C)(C)OC(=O)C1C(N(C2=C(C=C1)C=CC(=C2)OC)CC)=O | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:10]=[C:11]([F:39])[C:12]=1[CH:13]=[CH:14][C:15]1[N:16]([C:32]2[CH:37]=[CH:36][C:35]([F:38])=[CH:34][CH:33]=2)[C:17]([C:20]([C:23]2[CH:28]=[CH:27][C:26]([Cl:29])=[C:25]([O:30][CH3:31])[CH:24]=2)([CH3:22])[CH3:21])=[CH:18][N:19]=1)[C:5]([O:7][CH2:8][CH3:9])=[O:6].N#N>CCO.O=[Pt]=O>[Cl:1][C:2]1... | 1 |
Cl.N1CC(C1)C#N.C(C)(C)(C)OC(=O)N[C@H](COC)C(=O)O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C(C)(C)(C)OC(N[C@@H](C(=O)N1CC(C1)C#N)COC)=O | 3 |
[O:1]1[CH2:6][CH2:5][N:4]([C:7]2[C:8]3[N:9]([CH:13]=[C:14]([CH2:16][OH:17])[N:15]=3)[N:10]=[CH:11][CH:12]=2)[CH2:3][CH2:2]1>C(Cl)Cl.[O-2].[Mn+4].[O-2]>[O:1]1[CH2:2][CH2:3][N:4]([C:7]2[C:8]3[N:9]([CH:13]=[C:14]([CH:16]=[O:17])[N:15]=3)[N:10]=[CH:11][CH:12]=2)[CH2:5][CH2:6]1 | 1 |
C(C1=CC=CC=C1)OC([C@H](CC1=CC=C(C=C1)OC)NC([C@H](C)NC(=O)C1CC2=CC=CC=C2C1)=O)=O>>C1C(CC2=CC=CC=C12)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1=CC=C(C=C1)OC)C | 5 |
NC[C@H]1[C@@H]2CC[C@@]([C@]2(CC[C@@H]1[C@@]1([C@H](C[C@H](CC1)O)CO)C)C)(O)C=1OC=CC1>O.C1(=CC=C(C=C1)S(=O)(=O)O)C.C1(=CC=CC=C1)C.C(C)(C)O>NC[C@@H]1[C@H](CC[C@@]2(C(=CC[C@@H]12)C=1OC=CC1)C)[C@@]1([C@H](C[C@H](CC1)O)CO)C | 3 |
[C:1]([OH:5])(=[O:4])[CH:2]=[CH2:3].[CH2:6]([NH:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16])[CH2:7][CH2:8][CH2:9][CH3:10]>>[CH2:12]([N:11]([CH2:6][CH2:7][CH2:8][CH2:9][CH3:10])[CH2:3][CH2:2][C:1]([OH:5])=[O:4])[CH2:13][CH2:14][CH2:15][CH3:16] | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[CH:10]=[C:11]([CH:30]3[CH2:35][CH2:34][N:33]([C:36](=[O:40])[N:37]([OH:39])[CH3:38])[CH2:32][CH2:31]3)[N:12]([CH2:22][C:23]([O:25]C(C)(C)C)=[O:24])[C:13]=2[C:14]2[CH:19]=[CH:18][C:17]([O:20][CH3:21])=[CH:16][CH:15]=2)=[CH:5][CH:4]=1.N1C(C)=CC=CC=1C.O([Si](C)(C)C)S(C(F)(F)F)(=... | 2 |
CI.O=C1NC=NC=C1C(=O)OC>ClCCl.[H-].[Na+].CN1C(CCC1)=O.[Cl-].[NH4+]>CN1C=NC=C(C1=O)C(=O)OC | 3 |
C[O:2][C:3]([C:5]1[S:6][C:7]([C:14](=[O:26])[NH:15][CH2:16][C:17]2[CH:25]=[CH:24][CH:23]=[C:22]3[C:18]=2[CH:19]=[N:20][NH:21]3)=[CH:8][C:9]=1[C:10]([F:13])([F:12])[F:11])=[O:4].O.[OH-].[Li+].C1COCC1.Cl>O>[NH:21]1[C:22]2[C:18](=[C:17]([CH2:16][NH:15][C:14]([C:7]3[S:6][C:5]([C:3]([OH:4])=[O:2])=[C:9]([C:10]([F:11])([F:12... | 1 |
BrC1=CC=C(C=N1)S(=O)(=O)C1(CCOCC1)C(=O)OC(C)(C)C.C(CCCC)C1=CC=C(C=C1)B(O)O>>C(C)(C)(C)OC(=O)C1(CCOCC1)S(=O)(=O)C=1C=NC(=CC1)C1=CC=C(C=C1)CCCCC | 5 |
[N:1]1(C(=O)C)[C:9]2[C:4](=[N:5][CH:6]=[CH:7][CH:8]=2)[CH:3]=[N:2]1.[OH-].[Na+].Cl>C1COCC1.CO.O>[NH:1]1[C:9]2[C:4](=[N:5][CH:6]=[CH:7][CH:8]=2)[CH:3]=[N:2]1 | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.ClC1=C(N)C=CC(=C1)N1CCNCC1>>NC1=C(C=C(C=C1)N1CCN(CC1)C(=O)OC(C)(C)C)Cl | 5 |
ClC(=O)OCC1=CC=CC=C1.N[C@@H](C)CO>>C(C1=CC=CC=C1)OC(N[C@H](CO)C)=O | 5 |
[OH:1][CH2:2][C@H:3]1[CH2:8][CH2:7][C@H:6]([C:9]([O:11]C)=[O:10])[CH2:5][CH2:4]1>O1CCCC1.O>[OH:1][CH2:2][C@H:3]1[CH2:4][CH2:5][C@H:6]([C:9]([OH:11])=[O:10])[CH2:7][CH2:8]1 | 2 |
COC=1C=C(C=C(C1)[N+](=O)[O-])C(F)(F)F>ClCCl.B(Br)(Br)Br>FC(C=1C=C(C=C(C1)[N+](=O)[O-])O)(F)F | 3 |
BrCCCCl.Cl.C12CNCC2CCC1>>ClCCCN1CC2C(C1)CCC2 | 5 |
[N+:1]([C:4]1[CH:5]=[CH:6][C:7]2[S:11][N:10]=[CH:9][C:8]=2[CH:12]=1)([O-])=O.[N+](C1C2C=NSC=2C=CC=1)([O-])=O.O.O.O.O.O.O.O.O.O.[S-2].[Na+].[Na+].C(O)C.O>C(OCC)(=O)C>[S:11]1[C:7]2[CH:6]=[CH:5][C:4]([NH2:1])=[CH:12][C:8]=2[CH:9]=[N:10]1 | 2 |
BrC1=CC(=C(C#N)C=C1)[N+](=O)[O-]>>[N+](=O)([O-])C1=C(C#N)C=CC(=C1)B1OC(C(O1)(C)C)(C)C | 5 |
N1=C(C=CC=C1)C=O.N1=C(C=CC=C1)CN.COC(CC(CC(=O)OC)=O)=O>C(C(C)C)O>N1=C(C=CC=C1)CN1C(C(C(C(C1C1=NC=CC=C1)C(=O)OC)=O)C(=O)OC)C1=NC=CC=C1 | 3 |
FC(C1=CC=C(C=C1)C(CN1CCC(CC1)NC=1C2=C(N=CN1)NC=C2)(F)F)F>>Cl.FC(C1=CC=C(C=C1)C(CN1CCC(CC1)NC=1C2=C(N=CN1)NC=C2)(F)F)F | 5 |
C([O:4][C:5]1[CH:10]=[CH:9][C:8]([C:11]([O:21][CH2:22][C:23]2[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=2)=[N:12][O:13][CH2:14][C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)=[CH:7][CH:6]=1)(=O)C.O>CO>[CH2:14]([O:13][N:12]=[C:11]([C:8]1[CH:7]=[CH:6][C:5]([OH:4])=[CH:10][CH:9]=1)[O:21][CH2:22][C:23]1[CH:28]=[CH:27][CH:26]=[C... | 1 |
N(=[N+]=[N-])[C@@H]1CC[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)OC>CO[H].[HH].[Pd]>N[C@@H]1CC[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)OC | 3 |
[CH:1]1([C:7]2[C:8]3[CH:9]=[CH:10][C:11]([C:42]([O:44][CH3:45])=[O:43])=[CH:12][C:13]=3[N:14]3[CH2:20][C:19]([C:21]4[O:22][C:23]([CH2:26][CH2:27][C:28]([N:30]5[CH2:35][CH2:34][O:33][CH2:32][CH2:31]5)=[O:29])=[CH:24][N:25]=4)=[CH:18][C:17]4[CH:36]=[C:37]([O:40][CH3:41])[CH:38]=[CH:39][C:16]=4[C:15]=23)[CH2:6][CH2:5][CH2... | 1 |
C(O)(=O)C.[Br:5][C:6]1[CH:7]=[C:8]([CH:21]=[CH:22][CH:23]=1)[CH2:9][O:10][C:11]1[CH:16]=[CH:15][C:14]([C@@H:17]2[CH2:19][C@H:18]2[NH2:20])=[CH:13][CH:12]=1.O=[C:25]1[CH2:30][CH2:29][CH:28]([NH:31][C:32](=[O:38])[O:33][C:34]([CH3:37])([CH3:36])[CH3:35])[CH2:27][CH2:26]1.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>ClCCCl.C(Cl)C... | 2 |
[CH2:1]([NH:4][C:5]([C@@H:7]([NH:11][C:12](=[O:18])[O:13][C:14]([CH3:17])([CH3:16])[CH3:15])[CH2:8][CH:9]=[CH2:10])=[O:6])C=C.[CH2:19](Cl)Cl>>[CH3:19][N:4]1[CH2:1][CH:10]=[CH:9][CH2:8][C@H:7]([NH:11][C:12](=[O:18])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[C:5]1=[O:6] | 1 |
[H-].[Na+].[N+:3]([C:6]1[CH:11]=[CH:10][C:9]([OH:12])=[CH:8][CH:7]=1)([O-:5])=[O:4].Cl[CH2:14][C:15]1[CH:24]=[CH:23][C:22]2[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=2)[N:16]=1>CN(C=O)C>[N+:3]([C:6]1[CH:11]=[CH:10][C:9]([O:12][CH2:14][C:15]2[CH:24]=[CH:23][C:22]3[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=3)[N:16]=2)=[CH:8][CH:7]... | 1 |
ClC1=NC=CC(=N1)Cl.FC(C=1C=C(C=C(C1)C(F)(F)F)B(O)O)(F)F>>FC(C=1C=C(C=C(C1)C(F)(F)F)C1=NC(=NC=C1)Cl)(F)F | 5 |
NCC1=C2C(=CC=C1)N(CC21CCN(CC1)C(=O)OC(C)(C)C)C=1C2=C(N=CN1)CC[C@H]2C>>C(C1=CC=CC=C1)N1CCC2(CC1)CN(C1=CC=CC(=C12)CNC1CCCC1)C=1C2=C(N=CN1)CC[C@H]2C | 5 |
C1(=CC=CC=C1)S(=O)(=O)C=1C=CC(=C(C1)[N+](=O)[O-])C(F)(F)F>CO[H].[Sn](Cl)Cl>C1(=CC=CC=C1)S(=O)(=O)C=1C=CC(=C(N)C1)C(F)(F)F | 3 |
O1CC(C1)N.C(C)(C)C1=C(NC2=C1N=C(S2)C2CCC(CC2)=O)C=2C(=C(C(N(C2)C)=O)C)C>N(C)(C)C=O.C1CCCO1.C(C)(=O)O.C(#N)[BH3-].[Na+]>C(C)(C)C1=C(NC2=C1N=C(S2)C2CCC(CC2)NC2COC2)C=2C(=C(C(N(C2)C)=O)C)C | 3 |
CC(C(=O)C1=CC=C(C=C1)F)(C)N1CCOCC1.SCC(=O)O.SCC(=O)O.SCC(=O)O.C(O)C(CC)(CO)CO>N(C)(C)C=O.O.[H-].[Na+]>SC(C(=O)OCC(CCC)OC(CSC1=CC=C(C=C1)C(C(C)(N1CCOCC1)C)=O)=O)S | 3 |
CN1N=NC=C1C=1C=NNC1>CC#N.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC=1C=CC(=NC1)CN1N=CC(=C1)C1=CN=NN1C | 3 |
FC(COS(=O)(=O)C(F)(F)F)(F)F.O[C@@H](C(=O)OCC)CC1=C(C=CC=C1)O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>O[C@@H](C(=O)OCC)CC1=C(C=CC=C1)OCC(F)(F)F | 3 |
[CH3:1][S:2]([C:5]1[CH:10]=[CH:9][C:8]([C:11]2[CH:12]=[C:13]([N+:32]([O-:34])=[O:33])[C:14]([O:17][CH2:18][CH:19]3[CH2:24][CH2:23][N:22](C(OC(C)(C)C)=O)[CH2:21][CH2:20]3)=[N:15][CH:16]=2)=[CH:7][CH:6]=1)(=[O:4])=[O:3].C(O)(C(F)(F)F)=O>C(Cl)Cl>[CH3:1][S:2]([C:5]1[CH:10]=[CH:9][C:8]([C:11]2[CH:12]=[C:13]([N+:32]([O-:34])... | 2 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:35]=[CH:36][CH:37]=1)[O:5][C:6]1[N:7]=[C:8]([CH2:32][CH2:33][CH3:34])[C:9]2[N:14]=[C:13]([C:15]3[CH:29]=[C:28]([CH3:30])[C:18]([O:19][CH2:20][C:21]([O:23]C(C)(C)C)=[O:22])=[C:17]([CH3:31])[CH:16]=3)[O:12][C:10]=2[N:11]=1.FC(F)(F)C(O)=O>>[Cl:1][C:2]1[CH:3]=[C:4]([CH:35]=[CH:36][CH:37]=1)[O:5... | 1 |
C([NH:4][C:5]1[C:6]([N+:14]([O-])=O)=[C:7]([B:11]([OH:13])[OH:12])[CH:8]=[CH:9][CH:10]=1)(=O)C.O[C:18]([C:21](O)([CH3:23])[CH3:22])([CH3:20])[CH3:19]>Cl.O1CCOCC1.C(O)(=O)C.[Pd]>[NH2:14][C:6]1[C:7]([B:11]2[O:12][C:21]([CH3:23])([CH3:22])[C:18]([CH3:20])([CH3:19])[O:13]2)=[CH:8][CH:9]=[CH:10][C:5]=1[NH2:4] | 1 |
[CH3:1][O:2][C:3]1[CH:9]=[CH:8][C:6]([NH2:7])=[C:5]([N+:10]([O-:12])=[O:11])[CH:4]=1.[CH:13]1([CH3:25])[CH2:18][CH2:17][CH:16]([CH:19]([CH3:21])[CH3:20])[CH:15]([C:22](Cl)=[O:23])[CH2:14]1.C(Cl)Cl.Cl>N1C=CC=CC=1>[CH3:1][O:2][C:3]1[CH:9]=[CH:8][C:6]([NH:7][C:22]([CH:15]2[CH2:14][CH:13]([CH3:25])[CH2:18][CH2:17][CH:16]2[... | 1 |
C(C)(=O)OCC1=C(C(N(N=C1Cl)C)=O)C(C(=O)OC)C(=O)OC>CCO[H].Cl>ClC1=NN(C(C=2CC(CCC12)=C)=O)C | 3 |
BrC1=CC2=CC(=CC=C2C=C1)Br>>BrC1=CC2=CC(=CC=C2C=C1)C=C | 5 |
O[C:2]1[CH:3]=[C:4]([NH:8][C:9]2[N:14]=[C:13]([NH:15][C:16]3[CH:21]=[CH:20][CH:19]=[C:18](O)[CH:17]=3)[C:12](F)=[CH:11][N:10]=2)[CH:5]=[CH:6][CH:7]=1.ClC1N=C(Cl)C([C:32]#[N:33])=CN=1.NC1C=CC([CH2:41][C:42]([O:44][CH2:45][CH3:46])=[O:43])=CC=1>>[CH2:45]([O:44][C:42]([CH2:41][C:7]1[CH:6]=[CH:5][C:4]([NH:8][C:9]2[N:14]=[C... | 1 |
NC1=C(C=C(C(=O)O)C=C1)F.C1(CCC1)NC(C1=CC(=CC=C1)CN1CCNCC1)=O>ClCCl.CCN(CC)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>NC1=C(C=C(C(=O)N2CCN(CC2)CC=2C=C(C(=O)NC3CCC3)C=CC2)C=C1)F | 3 |
ClC=1C=C(C=CC1Cl)O.ClC=1C(=CC(=C(C1)N)[N+](=O)[O-])C(F)(F)F>O.C([O-])([O-])=O.[K+].[K+].C(C)(=O)OCC.CN(C(C)=O)C>ClC=1C=C(OC=2C(=CC(=C(C2)N)[N+](=O)[O-])C(F)(F)F)C=CC1Cl | 3 |
C1(C)C=CC(S([O-])(=O)=O)=CC=1.[C:12]([C:14]1[CH:19]=[CH:18][C:17]([CH2:20][C@@:21]([NH3+:35])([C:23](=[O:34])[NH:24][C:25]2[CH:30]=[C:29]([Cl:31])[C:28]([F:32])=[C:27]([Cl:33])[CH:26]=2)[CH3:22])=[CH:16][CH:15]=1)#[N:13].C1([O:42][C:43](=O)[NH:44][CH2:45][CH:46]([O:49][CH3:50])[O:47][CH3:48])C=CC=CC=1.CN1CCOCC1.C([O-])... | 1 |
CC1=NOC(=C1B1OC(C(O1)(C)C)(C)C)C.BrC1=CC=2N(C=3C=C(C=CC3C2N=C1)S(=O)(=O)C)C(C1=CC=CC=C1)C1CCC(CC1)(F)F>C1CCCO1.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].ClCCl.[Pd](Cl)Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]>FC1(CCC(CC1)C(N1C2=C(C=3C=CC(=CC1... | 3 |
[CH3:1][C@@H:2]1[NH:7][CH2:6][CH2:5][N:4]([C:8](=[O:18])[CH2:9][NH:10][C:11](=[O:17])[O:12][C:13]([CH3:16])([CH3:15])[CH3:14])[CH2:3]1.C(Cl)CCl.C1C=C2C(N(O)N=NC2=CC=1)=O.[S:35]1[C:39]2[CH:40]=[CH:41][CH:42]=[CH:43][C:38]=2[CH:37]=[C:36]1[C:44]([NH:46][C@H:47]([C:52](O)=[O:53])[CH2:48][CH:49]([CH3:51])[CH3:50])=[O:45].C... | 2 |
[ClH:1].Cl.[F:3][C:4]1[CH:9]=[CH:8][C:7]([CH2:10][N:11]2[C:15]3=[N:16][CH:17]=[CH:18][CH:19]=[C:14]3[N:13]=[C:12]2[CH2:20][CH:21]2[CH2:26][CH2:25][NH:24][CH2:23][CH2:22]2)=[CH:6][CH:5]=1.C(=O)([O-])[O-].[Na+].[Na+].CC(C)CC(=O)C.CS(O[CH2:45][CH2:46][C:47]1[S:48][CH:49]=[CH:50][CH:51]=1)(=O)=O>O>[ClH:1].[ClH:1].[F:3][C:4... | 1 |
IC.[C:3]([O:7][C:8]([N:10]1[CH2:17][C:16]2[O:15][C:14]([C:18]([OH:20])=[O:19])=[N:13][C:12]=2[CH2:11]1)=[O:9])([CH3:6])([CH3:5])[CH3:4].[C:21]([O-])([O-])=O.[K+].[K+]>CN(C=O)C.O>[CH3:21][O:19][C:18]([C:14]1[O:15][C:16]2[CH2:17][N:10]([C:8]([O:7][C:3]([CH3:6])([CH3:4])[CH3:5])=[O:9])[CH2:11][C:12]=2[N:13]=1)=[O:20] | 1 |
C(C)(C)(C)OC(C(C(C)C)NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)COC=1N=CC2=CC=CC=C2C1)=O>ClCCl.C(=O)(C(F)(F)F)O>C1=NC(=CC2=CC=CC=C12)OCC1=CC=C(C=C1)C1=CC=C(C=C1)S(=O)(=O)NC(C(=O)O)C(C)C | 3 |
C1(C)C=CC(S(O)(=O)=O)=CC=1.[Cl:12][C:13]1[CH:14]=[C:15]([CH:64]=[CH:65][C:66]=1[O:67][CH3:68])[CH2:16][N:17]1[C:22]([CH3:23])=[CH:21][C:20]([O:24][CH2:25][C:26]2[CH:61]=[CH:60][CH:59]=[CH:58][C:27]=2[CH2:28][NH:29][C:30]([NH:32][C:33]2[N:37]([C:38]3[CH:43]=[CH:42][CH:41]=[C:40]([O:44][CH2:45][CH2:46][O:47]C4CCCCO4)[CH:... | 2 |
C(C)(=O)OC(C)=O.NC=1C=C(C=CC1C(F)(F)F)C=1C=C2CCC(NC2=CC1)=O>>O=C1NC2=CC=C(C=C2CC1)C=1C=CC(=C(C1)NC(C)=O)C(F)(F)F | 3 |
[CH:1]([C@@H:3]1[C@@H:7]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[CH2:6][N:5]([C@H:14]([CH:27]2[CH2:32][CH2:31][CH2:30][CH2:29][CH2:28]2)[C:15]([O:17]CC2C=CC(OC)=CC=2)=[O:16])[CH2:4]1)=O.[N:33]1[N:34]=[N:35][N:36]2[C:41]([CH2:42][CH2:43][CH2:44]N3CCCCC3)=[CH:40][CH:39]=[CH:38][C:37]=12.C(O[BH-](O[C:61](=O)[CH3:62]... | 1 |
OC(/C=C/C=C/C1=CC(=CC=C1)CO[Si](C)(C)C(C)(C)C)CCCCCCCC>c1ccncc1.C(C)(=O)OC(C)=O>C(C)(=O)OC(/C=C/C=C/C1=CC(=CC=C1)CO[Si](C)(C)C(C)(C)C)CCCCCCCC | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[N:7]([S:11]([C:14]1[CH:19]=[CH:18][C:17]([O:20][CH3:21])=[CH:16][C:15]=1[O:22][C:23]([F:26])([F:25])[F:24])(=[O:13])=[O:12])[C:6](=[O:27])[C:5]2([N:39]1[CH2:48][C@H:47]([OH:49])[CH2:46][C@H:40]1[C:41]([N:43]([CH3:45])[CH3:44])=[O:42])[C:28]1[CH:33]=[C:32]([CH2:34][CH:35]... | 1 |
C(OC([NH:8][C@H:9]([C:14]([O:16][C:17]1[C:18]([O:33][C:34](=[O:36])[CH3:35])=[C:19]2[C:24](=[C:25]3[CH:30]=[CH:29][CH:28]=[CH:27][C:26]=13)[O:23][C:22]([CH3:32])([CH3:31])[CH2:21][CH2:20]2)=[O:15])[C@H:10]([CH2:12][CH3:13])[CH3:11])=O)(C)(C)C.[ClH:37]>O1CCOCC1>[ClH:37].[NH2:8][C@H:9]([C:14]([O:16][C:17]1[C:18]([O:33][C... | 2 |
Cl.ClCC(=O)NC1=CC(=CC=C1)NC1C(NC(CC1)=O)=O.FCCC=1C=C(C=CC1OCCN1C[C@H](NCC1)C)N1C(N(C(C1(C)C)=O)C1=CC(=C(C#N)C=C1)C(F)(F)F)=S>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>Cl.C(#N)C1=C(C=C(C=C1)N1C(N(C(C1=O)(C)C)C1=CC(=C(OCCN2C[C@H](N(CC2)CC(=O)NC2=CC(=CC=C2)NC2C(NC(CC2)=O)=O)C)C=C1)CCF)=S)C(F)(F)F | 3 |
N1=CC(=CC=C1)C=O.NCCOC=1C=C2C=CC(N(C2=CC1)C)=O>>CN1C(C=CC2=CC(=CC=C12)OCCNCC=1C=NC=CC1)=O | 5 |
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