smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[Cl:1][C:2]1[CH:3]=[N:4][C:5]2[N:6]([N:8]=[C:9]([C:11]([OH:13])=O)[CH:10]=2)[CH:7]=1.[Cl:14][C:15]1[C:23]2[CH2:22][CH2:21][NH:20][CH:19]([CH3:24])[C:18]=2[S:17][CH:16]=1>>[Cl:14][C:15]1[C:23]2[CH2:22][CH2:21][N:20]([C:11]([C:9]3[CH:10]=[C:5]4[N:4]=[CH:3][C:2]([Cl:1])=[CH:7][N:6]4[N:8]=3)=[O:13])[CH:19]([CH3:24])[C:18]=... | 1 |
FC1=C(C=CC=C1)C1CCN(CC1)C=1C=NN(C(C1C(F)(F)F)=O)C(=O)OC(C)(C)C>>ClC=1N=NC=C(C1C(F)(F)F)N1CCC(CC1)C1=C(C=CC=C1)F | 5 |
N(=[N+]=[N-])C[C@H]1N(C[C@@H](C1)SC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)S(=O)(=O)C1=CC2=CC=CC=C2C=C1>>C1=C(C=CC2=CC=CC=C12)S(=O)(=O)N1[C@@H](C[C@H](C1)SC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)CN | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([CH3:8])[C:3]=1[C:9]([F:12])([F:11])[F:10].[Br:13]N1C(=O)CCC1=O.C(OOC(=O)C1C=CC=CC=1)(=O)C1C=CC=CC=1.O>C(Cl)(Cl)(Cl)Cl.C(Cl)Cl>[F:12][C:9]([F:10])([F:11])[C:3]1[C:2]([Cl:1])=[CH:7][CH:6]=[CH:5][C:4]=1[CH2:8][Br:13] | 2 |
[CH3:1][O:2][C:3](=[O:25])[CH2:4][C:5]1[C:14]([CH3:15])=[C:13](OS(C(F)(F)F)(=O)=O)[C:12]2[C:7](=[CH:8][CH:9]=[C:10]([Cl:24])[CH:11]=2)[CH:6]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.B([C:48]1[CH:53]=[CH:52][C:51]([S:54]([N:57]2[CH2:62][CH2:61][CH2:60][CH2:59][CH2:58]2)(=[O:56])=[O:55])=[CH:50][CH:49]=1)(O)O.C(=O)([O-])... | 1 |
[C:1]([C:4]1[C:22](=[O:23])[C@@:8]2([CH3:24])[C:9]3[C:15]([OH:16])=[CH:14][C:13]([O:17][CH3:18])=[C:12]([C:19]([NH2:21])=[O:20])[C:10]=3[O:11][C:7]2=[CH:6][C:5]=1[OH:25])(=[O:3])[CH3:2].[CH2:26]([O:29][C:30]1[C:39]2[C:34](=[CH:35][CH:36]=[CH:37][CH:38]=2)[C:33]([CH:40]=O)=[CH:32][CH:31]=1)[CH2:27][CH3:28].C([SiH](CC)CC... | 2 |
Br[C:2]1[C:7]([CH3:8])=[CH:6][C:5]([O:9][CH2:10][O:11][CH3:12])=[CH:4][C:3]=1[CH3:13].C([Li])CCC.[B:19](OC(C)C)([O:24]C(C)C)[O:20]C(C)C>C1COCC1.CCCCCC>[CH3:12][O:11][CH2:10][O:9][C:5]1[CH:6]=[C:7]([CH3:8])[C:2]([B:19]([OH:24])[OH:20])=[C:3]([CH3:13])[CH:4]=1 | 2 |
BrC1=C(C=C(C(=C1OC)O)Br)CC(CC(=O)OCC)(C)C>>OC1=C(C=C(C=C1)CC(CC(=O)OCC)(C)C)OC | 5 |
[C:1]1([CH3:13])[CH:6]=[C:5]([CH3:7])[CH:4]=[C:3]([CH3:8])[C:2]=1[S:9](Cl)(=[O:11])=[O:10].[CH3:14][C:15]1[CH:20]=[CH:19][C:18]([CH3:21])=[CH:17][C:16]=1[CH3:22].[Al+3].[Cl-].[Cl-].[Cl-].Cl>C(Cl)Cl>[CH3:13][C:1]1[CH:6]=[C:5]([CH3:7])[CH:4]=[C:3]([CH3:8])[C:2]=1[S:9]([C:19]1[CH:20]=[C:15]([CH3:14])[C:16]([CH3:22])=[CH:1... | 2 |
Cl.N1CC(OCC1)C(=O)OC>ClCCl.CCN(CC)CC.CS(=O)(=O)Cl>CS(=O)(=O)N1CC(OCC1)C(=O)OC | 3 |
O[CH2:2][C:3]1[CH:8]=[CH:7][C:6]([S:9]([CH3:37])(=[O:36])=[N:10][C:11](=[O:35])[C:12]2[CH:17]=[C:16]([C:18]#[C:19][C:20]3[CH:25]=[CH:24][CH:23]=[C:22]([NH:26][C:27]([C:29]4[O:30][CH:31]=[CH:32][C:33]=4[CH3:34])=[O:28])[CH:21]=3)[CH:15]=[N:14][CH:13]=2)=[CH:5][CH:4]=1.C(Br)(Br)(Br)[Br:39].C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=... | 1 |
FC=1C=C(C=CC1)C1(CC(C1)=O)C(=O)N>O.CCO[H].[C-]#N.[K+].C([O-])([O-])=O.[NH4+].[NH4+]>FC=1C=C(C=CC1)C1(CC2(C1)NC(NC2=O)=O)C(=O)N | 3 |
C(C)=C1CN(C1)C(=O)OC(C)(C)C>O.C[N+]1(CCOCC1)[O-].CC(=O)C.[Os](=O)(=O)(=O)=O.CC(C)(C)O.S([O-])(O)=O.[Na+]>OC1(CN(C1)C(=O)OC(C)(C)C)C(C)O | 3 |
[NH2:1][C:2]1[CH:3]=[C:4]([OH:12])[C:5](=[CH:10][CH:11]=1)[C:6]([O:8][CH3:9])=[O:7].[Cl:13][C:14]1[C:15]([F:24])=[C:16]([S:20](Cl)(=[O:22])=[O:21])[CH:17]=[CH:18][CH:19]=1>>[Cl:13][C:14]1[C:15]([F:24])=[C:16]([S:20]([NH:1][C:2]2[CH:11]=[CH:10][C:5]([C:6]([O:8][CH3:9])=[O:7])=[C:4]([OH:12])[CH:3]=2)(=[O:22])=[O:21])[CH:... | 2 |
C(C1=CC=CC=C1)OC(=O)N[C@@H](CCSC)C(=O)O.NC=1C=CC2=C(CCCN(C2)C(=O)OC(C)(C)C)C1>ClCCl.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>C1(=CC=CC=C1)COC(=O)N[C@@H](CCSC)C(=O)NC=1C=CC2=C(CCCN(C2)C(=O)OC(C)(C)C)C1 | 3 |
[CH3:1][O:2][C:3]([C:5]1[C@H:6]([C:18]2[CH:23]=[CH:22][C:21](F)=[CH:20][C:19]=2Cl)[N:7]=[C:8]([C:13]2[S:14][CH:15]=[CH:16][N:17]=2)[NH:9][C:10]=1[CH2:11][Br:12])=[O:4].[Cl:26]C1C=CC(C=O)=CC=1>>[Br:12][CH2:11][C:10]1[NH:9][C:8]([C:13]2[S:14][CH:15]=[CH:16][N:17]=2)=[N:7][CH:6]([C:18]2[CH:23]=[CH:22][C:21]([Cl:26])=[CH:2... | 1 |
[C:1](Cl)(Cl)=[O:2].[NH2:5][C:6]1[CH:11]=CC=C[C:7]=1C(O)(C)C.N[CH2:17][C:18](C1C=CC=CC=1)=O.C[Mg]I.[CH2:29]1[CH2:33][O:32][CH2:31][CH2:30]1>>[CH3:7][C:6]1([CH3:11])[C:30]2[CH:29]=[CH:33][CH:17]=[CH:18][C:31]=2[O:32][C:1](=[O:2])[NH:5]1 | 1 |
ClC1=NC=C(C(=O)O)C=C1.NCC1=CN(C2=CC(=CC=C2C1=O)Cl)C1=CC=CC=C1>ClCCl.C(C)(C)N(C(C)C)CC>ClC1=NC=C(C(=O)NCC2=CN(C3=CC(=CC=C3C2=O)Cl)C2=CC=CC=C2)C=C1 | 3 |
FC1=C(OCC(=O)OC(C)C)C=C(C(=C1NCC1=C(C=CC(=C1)C1=CC(=CC=C1)F)F)F)C>C1CCCO1.[OH-].[Li+]>FC1=C(OCC(=O)O)C=C(C(=C1NCC1=C(C=CC(=C1)C1=CC(=CC=C1)F)F)F)C | 3 |
C(C)OC(=O)C1(CC2=CC=CC=C2C1)N.C1(CCC1)OC1=C(C(=O)O)C=C(C=C1C)CO>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)OC(=O)C1(CC2=CC=CC=C2C1)NC(C1=C(C(=CC(=C1)CO)C)OC1CCC1)=O | 3 |
N[C@@H](C(=O)O)CC1=NC=C(C=C1)C(F)(F)F>O.S(O)(O)(=O)=O.C(=O)(C(F)(F)F)O.N(=O)[O-].[Na+]>O[C@@H](C(=O)O)CC1=NC=C(C=C1)C(F)(F)F | 3 |
[CH:1]1([C:7]([C:9]2[N:14]=[C:13]3[NH:15][CH:16]=[CH:17][C:12]3=[CH:11][CH:10]=2)=C)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[H-].[Na+].Br[CH2:21][CH2:22][O:23][C:24]1[CH:29]=[CH:28][C:27]([CH2:30][CH:31]([O:36][CH2:37][CH3:38])[C:32]([O:34][CH3:35])=[O:33])=[CH:26][CH:25]=1.CN(C)C=[O:42]>>[CH:1]1([C:7]([C:9]2[N:14]=[C:13]... | 2 |
C(C)OC(CC(=O)CCl)=O.NC1=NNC(=C1)C=1OC=CC1>>ClCC1=NC=2N(C(=C1)O)N=C(C2)C=2OC=CC2 | 5 |
[F:1][C:2]1[CH:3]=[C:4]([CH:29]=[CH:30][CH:31]=1)[CH2:5][NH:6][C:7](=[O:28])[NH:8][C:9]1[S:10][CH:11]=[C:12]([CH2:14][N:15]([CH3:27])[C:16]([C:18]2[CH:23]=[C:22]([O:24][CH3:25])[N:21]=[N:20][C:19]=2Cl)=[O:17])[N:13]=1.[CH3:32][NH:33][CH3:34]>O1CCOCC1>[CH3:32][N:33]([CH3:34])[C:19]1[N:20]=[N:21][C:22]([O:24][CH3:25])=[C... | 1 |
[H-].[Na+].C(OP([CH2:11][C:12]([O:14][CH2:15][CH3:16])=[O:13])(OCC)=O)C.[N+:17]([C:20]1[CH:21]=[C:22]([C:36](=O)[CH3:37])[CH:23]=[CH:24][C:25]=1[O:26][CH:27]([C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1)[CH2:28][CH3:29])([O-:19])=[O:18]>C1COCC1>[N+:17]([C:20]1[CH:21]=[C:22]([C:36]([CH3:37])=[CH:11][C:12]([O:14][CH2:1... | 2 |
FC1=C(C(=O)C2C(C2)C#N)C=CC(=C1)C>>FC1=C(C=CC(=C1)C)C(C1C(C1)C#N)O | 5 |
[Li+].C(C)C(C(=O)[O-])CCCC.C(C)(C)(C)C1=CC(=NO1)C1=CC=C(C=C1)C1=CC(=C(S1)COC1=CC=C(C=C1)C[C@@H](C(=O)O)OCC)C>C(C)(=O)OCC.CC(=O)C>C(C)(C)(C)C1=CC(=NO1)C1=CC=C(C=C1)C1=CC(=C(S1)COC1=CC=C(C=C1)C[C@@H](C(=O)[O-])OCC)C.[Li+] | 3 |
Cl[C:2]1[C:11]([CH3:12])=[C:10]([Cl:13])[C:9]2[C:4](=[CH:5][C:6]([F:15])=[CH:7][C:8]=2[F:14])[N:3]=1.[CH3:16][S:17]([C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=1B(O)O)=[O:18]>>[Cl:13][C:10]1[C:9]2[C:4](=[CH:5][C:6]([F:15])=[CH:7][C:8]=2[F:14])[N:3]=[C:2]([C:20]2[CH:21]=[CH:22][CH:23]=[CH:24][C:19]=2[S:17]([CH3:16])=[O:... | 1 |
[Cl:1][C:2]1[C:3]([O:12][C:13]2[CH:18]=[C:17]([O:19][CH:20]([CH3:22])[CH3:21])[CH:16]=[CH:15][C:14]=2/[CH:23]=[C:24](\[CH3:28])/[C:25](O)=[O:26])=[N:4][CH:5]=[C:6]([C:8]([F:11])([F:10])[F:9])[CH:7]=1.[N:29]1([S:34]([NH2:37])(=[O:36])=[O:35])[CH2:33][CH2:32][CH2:31][CH2:30]1.Cl.C(N=C=NCCCN(C)C)C.CN(C)C=O>CN(C)C1C=CN=CC=... | 2 |
ClC1=C(C=C2C=CC(=NC2=C1)/C=C/C1=CC2=C(OCC3=C(C2=O)C=CC=C3)C=C1)F>C1CCCO1.CO[H].[Na+].[BH4-]>ClC1=C(C=C2C=CC(=NC2=C1)/C=C/C1=CC2=C(OCC3=C(C2O)C=CC=C3)C=C1)F | 3 |
N1(N=CC=C1)C=1C(=NC=CC1)C(C)O.NC1=NC2=CC(=C(C=C2C=C1O)F)Cl>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>ClC1=C(C=C2C=C(C(=NC2=C1)N)O[C@@H](C)C1=NC=CC=C1N1N=CC=C1)F | 3 |
[CH:1]([O:4][C:5]1[C:14]([CH3:15])=[CH:13][CH:12]=[C:11]2[C:6]=1[CH2:7][C@@H:8]([CH:20]1[CH2:25][CH2:24][N:23]([C:26](=O)[CH:27]([C:30]3[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=3)[CH2:28][CH3:29])[CH2:22][CH2:21]1)[O:9][C@H:10]2[CH2:16][NH:17][CH:18]=O)([CH3:3])[CH3:2].C(Cl)Cl.[OH-].[Na+].O>[H-].[Al+3].[Li+].[H-].[H-].[H-... | 1 |
[O:1]=[C:2]1[C:14]2[C:13]3[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=3)[N:7]([C:15]3[CH:16]=[C:17]([CH:20]=[CH:21][C:22]=3[C:23]([F:26])([F:25])[F:24])[C:18]#[N:19])[C:6]=2[CH2:5][CH2:4][CH2:3]1.CS(C)=[O:29].[OH-].[K+].OO>C(OCC)(=O)C.C(O)C>[O:1]=[C:2]1[C:14]2[C:13]3[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=3)[N:7]([C:15]3[CH:16]=[C... | 2 |
ClC=1C=C(CN2N=NC(=C2)C(=O)N)C=C(C1Cl)Cl>C1CCCO1.C(=O)(C(F)(F)F)OC(=O)C(F)(F)F.CCN(CC)CC>ClC=1C=C(CN2N=NC(=C2)C#N)C=C(C1Cl)Cl | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([C@@H:8]2[C@@H:13]([C:14]3[CH:19]=[CH:18][C:17]([Cl:20])=[CH:16][CH:15]=3)[N:12]([CH:21]3[CH2:25][CH2:24][CH:23]=[CH:22]3)[C:11](=[O:26])[CH2:10][CH2:9]2)[CH:5]=[CH:6][CH:7]=1.[O:27]1CCCC1.B.[OH-].[Na+].OO>C1COCC1>[Cl:1][C:2]1[CH:3]=[C:4]([C@@H:8]2[C@@H:13]([C:14]3[CH:15]=[CH:16][C:17]([Cl:20])... | 1 |
O1N=CC=C1C(CC#N)=O>CCO[H].Cl.O.NN>O1N=CC=C1C=1C=C(NN1)N | 3 |
[N+:1]([C:4]1[C:9](Cl)=[CH:8][CH:7]=[CH:6][C:5]=1[CH2:11][C:12]([O:14]CC)=[O:13])([O-:3])=[O:2].[Cl:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=1[OH:24].C(=O)([O-])[O-]>>[N+:1]([C:4]1[C:9]([O:24][C:19]2[CH:20]=[CH:21][CH:22]=[CH:23][C:18]=2[Cl:17])=[CH:8][CH:7]=[CH:6][C:5]=1[CH2:11][C:12]([OH:14])=[O:13])([O-:3])=[O... | 1 |
FC=1C(=CN(C1C=1C(=NC=CC1)F)S(=O)(=O)C1=NC=CC(=C1)OC)CN(C(OC(C)(C)C)=O)C>Cl.C(C)(=O)OCC.CC(C)O>Cl.FC=1C(=CN(C1C=1C(=NC=CC1)F)S(=O)(=O)C1=NC=CC(=C1)OC)CNC | 3 |
C(C=C)(=O)Cl.Cl.C1N(CC12CNC2)C=2C=NC=CC2C2=CC(=C(CNC(=O)C1=NOC(=N1)C(C)(C)C)C=C2)C>ClCCl.CCN(CC)CC>C(C=C)(=O)N1CC2(CN(C2)C=2C=NC=CC2C2=CC(=C(CNC(=O)C3=NOC(=N3)C(C)(C)C)C=C2)C)C1 | 3 |
COC(=O)C=1N(N=CC1C(C)C)C1=C(C=CC=C1Cl)Cl>>ClC1=C(C(=CC=C1)Cl)N1N=CC(=C1CO)C(C)C | 5 |
ClC(C(=O)OCC)=O.CN1C(=CC2=CC=CC=C12)C1=CC=CC=C1>>CN1C(=C(C2=CC=CC=C12)C(C(=O)OCC)=O)C1=CC=CC=C1 | 5 |
[N+:1]([C:4]1[CH:5]=[C:6]([CH:9]=[CH:10][CH:11]=1)[CH:7]=O)([O-:3])=[O:2].[C:12]([O:18][CH:19]([CH3:22])[CH2:20][Cl:21])(=[O:17])[CH2:13][C:14]([CH3:16])=[O:15].Cl>C1(C)C=CC=CC=1>[C:14]([C:13](=[CH:7][C:6]1[CH:9]=[CH:10][CH:11]=[C:4]([N+:1]([O-:3])=[O:2])[CH:5]=1)[C:12]([O:18][CH:19]([CH3:22])[CH2:20][Cl:21])=[O:17])(=... | 1 |
O=CC(=O)OCC.O=C1N(C=C(C=N1)C#N)S(=O)(=O)C1=CC=CC=C1>CCO[H].[OH-].[Na+].C(C)(=O)[O-].[NH4+]>C(C)OC(=O)C=1C=NC=C(C1)C#N | 3 |
CC1(OB(OC1(C)C)C=1C=C2CC(NC2=CC1)=O)C.ClC1=NC2=CC=C(C=C2C=C1)Cl>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>ClC=1C=C2C=CC(=NC2=CC1)C=1C=C2CC(NC2=CC1)=O | 3 |
C1(CC1)C=1C=CC=C2C=C(CC12)CC.Cl[Si]1(CCCC1)Cl>>C1(CC1)C1=C2C=C(C(C2=CC=C1)[Si]1(CCCC1)C1C(=CC2=C(C=CC=C12)C1CC1)CC)CC | 5 |
CC1OCCC1.CN1[C@@H](CCC1)C=1C=C(C=NC1)OCCN.C(C)(C)(C)OC(=O)[C@@H]1CC[C@H](CC1)C(=O)O>CCN(CC)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>CN1[C@@H](CCC1)C=1C=C(C=NC1)OCCNC(=O)[C@@H]1CC[C@H](CC1)NC(OC(C)(C)C)=O | 3 |
[CH:1]1([S:4]([C:7]2[CH:12]=[CH:11][C:10]([CH:13]([O:17][C:18]3[CH:23]=[CH:22][C:21]([F:24])=[CH:20][C:19]=3[F:25])[C:14](O)=[O:15])=[CH:9][CH:8]=2)(=[O:6])=[O:5])[CH2:3][CH2:2]1.C(Cl)(=O)C(Cl)=O.[NH2:32][C:33]1[S:34][CH:35]=[CH:36][N:37]=1.Cl>C(Cl)Cl.N1C=CC=CC=1.CN(C=O)C>[CH:1]1([S:4]([C:7]2[CH:12]=[CH:11][C:10]([CH:1... | 1 |
C1(=CC=CC2=CC=CC=C12)[C@@H](C)NCC1CN(CCC1C1=CC=CC=C1)C(C(F)(F)F)=O>>Cl.C1(=CC=CC2=CC=CC=C12)[C@@H](C)NCC1CN(CCC1C1=CC=CC=C1)C(C(F)(F)F)=O | 5 |
N1C(C)=CC=CC=1C.[F:9][C:10]([F:23])([F:22])[S:11]([O:14]S(C(F)(F)F)(=O)=O)(=[O:13])=[O:12].[C:24]([O:29][C:30]([CH3:33])([CH3:32])[CH3:31])(=[O:28])[C@H:25]([CH3:27])O>ClCCl>[F:9][C:10]([F:23])([F:22])[S:11]([O:14][C@@H:25]([CH3:27])[C:24]([O:29][C:30]([CH3:33])([CH3:32])[CH3:31])=[O:28])(=[O:13])=[O:12] | 1 |
NC1=CC=C(C=C1)O.ClC1=NC=CC=C1C=1C=NN(C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>CN1C(CCC1)=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N1N=CC(=C1)C=1C(=NC=CC1)OC1=CC=C(C=C1)N | 3 |
O.O.C(C(=O)O)(=O)O.CC(C[C@@H](C(=O)N1CCN(CC1)CC1=C(C(=C(C=C1)OC)OC)OC)NC(=O)[C@H]1[C@@H](O1)C(=O)OCC)C>CC(=O)C>C(C(=O)O)(=O)O.CC(C[C@@H](C(=O)N1CCN(CC1)CC1=C(C(=C(C=C1)OC)OC)OC)NC(=O)[C@H]1[C@@H](O1)C(=O)OCC)C | 3 |
BrC=1C=NC(=NC1)N1CCNCC1.C1(CCCC1)C(=O)O>N(C)(C)C=O.O.C(C)(C)N(C(C)C)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>BrC=1C=CC(=NC1)N1CCN(CC1)C(=O)C1CCCC1 | 3 |
C(OC([N:8]1[CH2:13][CH2:12][CH:11]([OH:14])[CH2:10][CH2:9]1)=O)(C)(C)C.Br[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]Br.[CH3:23][NH:24][CH:25]1[CH2:27][CH2:26]1.[ClH:28]>>[ClH:28].[ClH:28].[CH:25]1([N:24]([CH3:23])[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][O:14][CH:11]2[CH2:10][CH2:9][NH:8][CH2:13][CH2:12]2)[... | 1 |
[CH3:1][C:2]1([CH3:15])[CH2:10][C:9]2[C:4](=[C:5]([Cl:13])[C:6]([Cl:12])=[C:7]([OH:11])[CH:8]=2)[C:3]1=[O:14].[H-].COCCO[Al+]OCCOC.[Na+].[H-]>O1CCCC1>[CH3:1][C:2]1([CH3:15])[CH2:10][C:9]2[C:4](=[C:5]([Cl:13])[C:6]([Cl:12])=[C:7]([OH:11])[CH:8]=2)[CH:3]1[OH:14] | 1 |
ClC1=C(C=O)C=CC=C1Cl.BrC1=C(C=CC(=C1)Cl)N1C=CC=C1>>ClC=1C=CC(=C(C1)C(O)C1=C(C(=CC=C1)Cl)Cl)N1C=CC=C1 | 5 |
[CH3:1][N:2]1[CH:6]=[C:5]([C:7]2[CH:29]=[CH:28][C:10]([CH2:11][N:12]3[C:20](=[O:21])[C:19]4[C:14](=[CH:15][CH:16]=[CH:17][C:18]=4[O:22][CH2:23][C:24]([O:26]C)=[O:25])[CH2:13]3)=[CH:9][CH:8]=2)[CH:4]=[N:3]1.[OH-].[Na+].Cl>CO>[CH3:1][N:2]1[CH:6]=[C:5]([C:7]2[CH:8]=[CH:9][C:10]([CH2:11][N:12]3[C:20](=[O:21])[C:19]4[C:14](... | 2 |
C(C)(C)(C)OC(=O)N1C(=CC2=CC(=CC=C12)CN1CCN(CC1)C(=O)OC(C)(C)C)C=1C(N(C=C(C1)C(=O)O)COCC[Si](C)(C)C)=O.C(C1=CC=CC=C1)NC=1C=NNC1>C1CCCO1.C(C)(C)N(C(C)C)CC.Cl.CN(CCCN=C=NCC)C.O.ON1N=NC2=C1C=CC=C2>C(C)(C)(C)OC(=O)N1C(=CC2=CC(=CC=C12)CN1CCN(CC1)C(=O)OC(C)(C)C)C=1C(N(C=C(C1)C(NC=1C=NN(C1)CC1=CC=CC=C1)=O)COCC[Si](C)(C)C)=O | 3 |
[CH3:1][N:2]1[CH2:21][CH2:20][C:5]2[N:6]([CH2:14][C:15]([O:17]CC)=[O:16])[C:7]3[CH:8]=[CH:9][C:10]([CH3:13])=[CH:11][C:12]=3[C:4]=2[CH2:3]1.[OH-].[Na+].Cl>C(O)C>[CH3:1][N:2]1[CH2:21][CH2:20][C:5]2[N:6]([CH2:14][C:15]([OH:17])=[O:16])[C:7]3[CH:8]=[CH:9][C:10]([CH3:13])=[CH:11][C:12]=3[C:4]=2[CH2:3]1 | 1 |
[F:1][C:2]([F:15])([C:11]([F:14])([F:13])[F:12])[C:3]([CH2:5][C:6]([O:8][CH2:9][CH3:10])=[O:7])=[O:4].[CH:16](OCC)(OCC)[O:17][CH2:18][CH3:19].C(OC(=O)C)(=O)C>>[CH2:18]([O:17][CH:16]=[C:5]([C:3](=[O:4])[C:2]([F:15])([F:1])[C:11]([F:13])([F:12])[F:14])[C:6]([O:8][CH2:9][CH3:10])=[O:7])[CH3:19] | 2 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]=[CH:9][S:10](Cl)(=[O:12])=[O:11])=[CH:4][CH:3]=1.[C:14]1([OH:20])[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1.C(N(CC)CC)C>C1(C)C=CC=CC=1>[F:1][C:2]1[CH:3]=[CH:4][C:5]([CH:8]=[CH:9][S:10]([O:20][C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)(=[O:12])=[O:11])=[CH:6][CH:7]=1 | 1 |
C(C#C)N.ClC1=NC(=NC(=C1)Cl)SC>>ClC1=CC(=NC(=N1)SC)NCC#C | 5 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.CI.CC1=NC(=CC2=CC=CC=C12)CN>>CN(C(OC(C)(C)C)=O)CC=1N=C(C2=CC=CC=C2C1)C | 5 |
C(C)(=O)Cl.ClC1=CC(=C(N=N1)OC1=C(C=C(C=C1)F)OC)C(=O)OC>CC#N.[I-].[Na+]>FC1=CC(=C(OC=2N=NC(=CC2C(=O)OC)I)C=C1)OC | 3 |
NC1=CC=NN1C1=CC=C(C=C1)OC>C1CCCO1.Cl.N(=O)OCCC(C)C>Cl.NC1=C(C=NN1C1=CC=C(C=C1)OC)N=O | 3 |
[N:1]1[CH:6]=[CH:5][C:4]([CH3:7])=[CH:3][CH:2]=1.[Li+].CC([N-][CH:13]([CH3:15])[CH3:14])C.C1[CH2:20][O:19]CC1.CCCCCCC.C(C1C=CC=CC=1)C.C1(Br)CC1.[NH4+].[Cl-].C1C[O:45]CC1>>[CH:13]1([CH2:7][C:4]2[CH:5]=[CH:6][N:1]=[C:2]([C:20]([OH:19])=[O:45])[CH:3]=2)[CH2:15][CH2:14]1 | 1 |
FC(C1=CC=C(C=N1)B(O)O)(F)F.BrC1=CC(=CC=2CN(COC21)C(C)(C)C)C2=CC=C(C=C2)F>O.C([O-])([O-])=O.[K+].[K+].COCCOC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(C)(C)(C)N1COC2=C(C1)C=C(C=C2C=2C=NC(=CC2)C(F)(F)F)C2=CC=C(C=C2)F | 3 |
[CH3:1][N:2]1[CH2:7][CH2:6][CH2:5][CH:4]([OH:8])[CH2:3]1.[C:9]1([CH3:20])[CH:14]=[CH:13][C:12]([S:15]([O:18]C)(=[O:17])=[O:16])=[CH:11][CH:10]=1>CC(C)=O>[C:9]1([CH3:20])[CH:10]=[CH:11][C:12]([S:15]([O-:18])(=[O:16])=[O:17])=[CH:13][CH:14]=1.[CH3:1][N+:2]1([CH3:9])[CH2:7][CH2:6][CH2:5][CH:4]([OH:8])[CH2:3]1 | 1 |
COC=1C=C(C(=O)Cl)C=C(C1C)OC.C(C)(C)(C)[C@@H](CCC)NNC(C1=C(C(=CC=C1)OC)C)=O>ClCCl.C([O-])([O-])=O.[K+].[K+]>C(C)(C)(C)[C@@H](CCC)N(NC(C1=C(C(=CC=C1)OC)C)=O)C(C1=CC(=C(C(=C1)OC)C)OC)=O | 3 |
[Cl:1][CH2:2][C@@H:3]1[C:11]2[C:10]3[CH:12]=[CH:13][CH:14]=[CH:15][C:9]=3[C:8]([NH:16][C:17](=[O:30])[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][N:23]3[C:27](=[O:28])[CH:26]=[CH:25][C:24]3=[O:29])=[CH:7][C:6]=2[NH:5][CH2:4]1.[Cl:31][CH2:32][C@@H:33]1[C:41]2[C:40]3[CH:42]=[CH:43][CH:44]=[CH:45][C:39]=3[C:38]([OH:46])=[CH:3... | 2 |
C(=O)(OCC)C=1C=NC2=CC=C(C=C2C1O)C1CCCCC1>O.CCO[H].Cl.[OH-].[Na+]>OC1=C(C=NC2=CC=C(C=C12)C1CCCCC1)C(=O)O | 3 |
O1CC(CC1)S(=O)(=O)C1=CC=C(C(=O)OC)C=C1>[OH-].[Na+].O1CCOCC1>O1CC(CC1)S(=O)(=O)C1=CC=C(C(=O)O)C=C1 | 3 |
[CH3:1][C:2]1[C:3](B(O)O)=[CH:4][C:5]2[C:6]([CH3:15])([CH3:14])[CH2:7][CH2:8][C:9]([CH3:13])([CH3:12])[C:10]=2[CH:11]=1.Br[C:20]1[S:24][C:23]([CH:25]=[O:26])=[CH:22][CH:21]=1>>[CH3:1][C:2]1[C:3]([C:20]2[S:24][C:23]([CH:25]=[O:26])=[CH:22][CH:21]=2)=[CH:4][C:5]2[C:6]([CH3:15])([CH3:14])[CH2:7][CH2:8][C:9]([CH3:13])([CH3... | 1 |
C([O:4][CH2:5][C:6]1[CH:11]=[CH:10][C:9]([C:12]2[O:16][N:15]=[C:14]([CH3:17])[C:13]=2[NH:18][C:19]([O:21][C@@H:22]([C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=2)[CH3:23])=[O:20])=[CH:8][CH:7]=1)(=O)C.CO.C(=O)([O-])[O-].[K+].[K+]>C1COCC1>[C:24]1([C@H:22]([O:21][C:19](=[O:20])[NH:18][C:13]2[C:14]([CH3:17])=[N:15][O:16][... | 2 |
C(C)(=O)NC1=CC(=C(C=C1)CN1C[C@@H](N(CC1)C(=O)OC(C)(C)C)C)C>CO[H].[OH-].[K+]>NC1=CC(=C(C=C1)CN1C[C@@H](N(CC1)C(=O)OC(C)(C)C)C)C | 3 |
[CH2:1]([C:5]1[N:9]([CH2:10][C:11]2[CH:16]=[CH:15][C:14]([C:17]3[C:18]([C:23]([O:25]C(C)(C)C)=[O:24])=[CH:19][CH:20]=[CH:21][CH:22]=3)=[CH:13][CH:12]=2)[C:8]2[CH:30]=[CH:31][C:32]([N:34]([CH3:39])[C:35](=[O:38])[CH2:36][CH3:37])=[CH:33][C:7]=2[N:6]=1)[CH2:2][CH2:3][CH3:4].FC(F)(F)C(O)=O>>[CH2:1]([C:5]1[N:9]([CH2:10][C:... | 1 |
F[C:2](F)(F)[C:3]([O-:5])=[O:4].[CH3:8][C:9]1[N:13]=[C:12]([C:14]2([NH3+:17])[CH2:16][CH2:15]2)[O:11][N:10]=1.C(N(C(C)C)CC)(C)C.[F:27][C:28]1[CH:29]=[C:30]([CH:34]=[C:35]([C:38]2[CH:43]=[CH:42][N:41]3[N:44]=[C:45]([C:51]4[CH:56]=[CH:55][C:54]([F:57])=[CH:53][CH:52]=4)[C:46]([C:47](=[O:50])[NH:48][CH3:49])=[C:40]3[C:39]... | 1 |
[C:1](OCC)(=[O:6])[CH2:2][C:3]([CH3:5])=[O:4].[F:10][C:11]([F:21])([F:20])[O:12][C:13]1[CH:19]=[CH:18][C:16]([NH2:17])=[CH:15][CH:14]=1>>[O:4]=[C:3]([CH3:5])[CH2:2][C:1]([NH:17][C:16]1[CH:18]=[CH:19][C:13]([O:12][C:11]([F:20])([F:21])[F:10])=[CH:14][CH:15]=1)=[O:6] | 1 |
NC(=N)N.NC=1C(=NC(=CC1CC)Cl)C=O>C([O-])([O-])=O.[K+].[K+].CN(C(C)=O)C>ClC=1C=C(C=2N=C(N=CC2N1)N)CC | 3 |
[S:1]([C:15]1[CH:21]=[CH:20][C:18]([CH3:19])=[CH:17][CH:16]=1)([O:4][CH2:5][CH2:6][CH2:7][CH2:8][CH:9]([O:11][C:12](=[O:14])[CH3:13])[CH3:10])(=[O:3])=[O:2].C([O-])(=O)C.S(C1C=CC(C)=CC=1)(OCCCCC(O)C)(=O)=O.COC(C1C=CC=CC=1)(C(F)(F)F)C([O-])=O>>[S:1]([C:15]1[CH:16]=[CH:17][C:18]([CH3:19])=[CH:20][CH:21]=1)([O:4][CH2:5][C... | 1 |
CC1=NOC2=C1C=C(C=C2C)N.ClC1=CC=C(C=C1)C1N(C(C2=NN(C(=C21)C(C)C)C=2C(=NC(=NC2)OC)OC)=O)C=2C=C(C1=C(C(=NO1)C)C2)C>>ClC1=CC=C(C=C1)C(C=1C(=NN(C1C(C)C)C=1C(=NC(=NC1)OC)OC)C(=O)OCC)NC=1C=C(C2=C(C(=NO2)C)C1)C | 5 |
NC1=C(C=C(C=C1)C(=O)N1CC(C1)OC)OC.ClC=1N=CC2=CC=CC(=C2C1)C=1C=NN(C1)CCN(C)C>>CN(CCN1N=CC(=C1)C1=C2C=C(N=CC2=CC=C1)NC1=C(C=C(C=C1)C(=O)N1CC(C1)OC)OC)C | 5 |
C([N:4]1[CH2:9][CH2:8][N:7]([C:10]2[N:15]=[C:14]([N:16]([CH3:18])[CH3:17])[CH:13]=[C:12]([N:19]([CH3:21])[CH3:20])[N:11]=2)[CH2:6][CH2:5]1)(=O)C.[OH-].[Na+].O>C(O)C>[CH3:17][N:16]([CH3:18])[C:14]1[CH:13]=[C:12]([N:19]([CH3:20])[CH3:21])[N:11]=[C:10]([N:7]2[CH2:8][CH2:9][NH:4][CH2:5][CH2:6]2)[N:15]=1 | 1 |
[C:1]([O:5][C:6](=[O:22])[C@@H:7]([N:10]1[C:15](=[O:16])[C:14]2[N:17]=[CH:18][CH:19]=[CH:20][C:13]=2[NH:12][C:11]1=[O:21])[CH2:8][CH3:9])([CH3:4])([CH3:3])[CH3:2].Br[CH2:24][C:25]1[C:29]2[C:30]([CH3:35])=[CH:31][C:32]([CH3:34])=[CH:33][C:28]=2[S:27][N:26]=1.C(=O)([O-])[O-].[K+].[K+]>O>[C:1]([O:5][C:6](=[O:22])[C@@H:7](... | 1 |
[CH2:1]([O:5][C:6]1[C:15]2[C:10](=[CH:11][CH:12]=[C:13]([C:16]3[S:17][C:18]([C:22]([OH:24])=O)=[C:19]([CH3:21])[N:20]=3)[CH:14]=2)[C:9](=[O:25])[N:8]([CH2:26][CH:27]([CH3:29])[CH3:28])[C:7]=1[CH2:30][NH:31][C:32]([O:34][C:35]([CH3:38])([CH3:37])[CH3:36])=[O:33])[CH2:2][CH2:3][CH3:4].Cl.C[N:41](C)CCCN=C=N.[NH4+].ON1C2C=... | 1 |
C(#N)C=1N=C2C(=NC1C(=O)N)C=1C=CC=CC1C2=NO>CC#N.O.C1=CC=C(C=C1)I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F>C(#N)C=1N=C2C(=NC1C(=O)N)C=1C=CC=CC1C2=O | 3 |
COC1=C2C=C(NC2=CC=C1)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)CC=1N(C=NC1)C)CC(C)C>>NC([C@H](CC=1N(C=NC1)C)NC(=O)[C@H](CC(C)C)NC(=O)C=1NC2=CC=CC(=C2C1)OC)=O | 5 |
NC1=NC(=CC(=N1)Cl)Cl.OC=1C=C2C=CC=NC2=CC1>>ClC1=NC(=NC(=C1)OC=1C=C2C=CC=NC2=CC1)N | 5 |
[CH2:1]1[CH:5]2[CH2:6][NH:7][CH2:8][CH:4]2[CH2:3][N:2]1[C:9]([O:11][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:10].[C:16]1([C:22]2[CH:29]=[CH:28][C:25]([CH:26]=O)=[CH:24][CH:23]=2)[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].ClCCCl>O>[C:16]1([C:22]2[CH:23]=[CH:24][C:25]([CH2:26][N:7]3[CH2:6][... | 2 |
C(C)(C)(C)OC(N(CCC1=CC(=CC=C1)[N+](=O)[O-])C[C@H](O[Si](C)(C)C(C)(C)C)C1=C2C=CC(NC2=C(C=C1)OCC1=CC=CC=C1)=O)=O>CO[H].[HH].[Ni]>C(C)(C)(C)OC(N(C[C@H](O[Si](C)(C)C(C)(C)C)C1=C2C=CC(NC2=C(C=C1)OCC1=CC=CC=C1)=O)CCC1=CC(=CC=C1)N)=O | 3 |
[CH2:1]([O:3][CH:4]([O:6][CH2:7][C:8]#[C:9][CH:10]([C:12]1[CH:17]=[CH:16][C:15]([OH:18])=[CH:14][CH:13]=1)[OH:11])[CH3:5])[CH3:2]>C(Cl)Cl.[O-2].[O-2].[Mn+4]>[CH2:1]([O:3][CH:4]([O:6][CH2:7][C:8]#[C:9][C:10]([C:12]1[CH:13]=[CH:14][C:15]([OH:18])=[CH:16][CH:17]=1)=[O:11])[CH3:5])[CH3:2] | 1 |
CO.CO.COC=1C=C2C=CC(=CC2=CC1)[C@@H](C(=O)OC)C.COC=1C=C2C=CC(=CC2=CC1)C(C(=O)OCC)C>>COC=1C=C2C=CC(=CC2=CC1)C(C(=O)OC)C | 5 |
ClC1C=CC=CC=1CCCN1C(=O)C(COS(C)(=O)=O)=CC(C2C=CC3OCCC=3C=2)=N1.[O:33]1[C:37]2[CH:38]=[CH:39][C:40]([C:42]3[CH:43]=[C:44]([C:49]([O:51]C)=[O:50])[C:45](=[O:48])[NH:46][N:47]=3)=[CH:41][C:36]=2[CH2:35][CH2:34]1.CS(O[CH2:58][CH2:59][CH2:60][C:61]1[CH:66]=[CH:65][C:64]([Cl:67])=[CH:63][CH:62]=1)(=O)=O>>[C:49]([C:44]1[C:45]... | 1 |
C1(O)=CC(O)=CC=C1.BrCCC>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(CC)OC=1C=C(C=CC1)O | 3 |
NC1=NC=NC(=C1)C.C(C)(C)(C)OC(=O)N1CC(C1)C1=CC(=C(C(=C1)Cl)C=1SC=2C(=NC=CC2N1)Cl)Cl>O1CCOCC1.[Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.C1(=CC=CC=C1)P(C1=CC=CC=2C(C3=CC=CC(=C3OC12)P(C1=CC=CC=C1)C1=CC=CC=C1)(C)C)C1=CC=CC=C1.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)(C)... | 3 |
NC=1N(N=C(C1)C(C)(C)C)C1=CC=C(C=C1)C.NC1=CC=C(C2=CC=CC=C12)OC(CC1=CC(=NC=C1)NC(OC(C)(C)C)=O)C>>C(C)(C)(C)C1=NN(C(=C1)NC(NC1=CC=C(C2=CC=CC=C12)OC(CC1=CC(=NC=C1)NC(OC(C)(C)C)=O)C)=O)C1=CC=C(C=C1)C | 5 |
[H-].[Al+3].[Li+].[H-].[H-].[H-].[C:7]([O:11][C:12]([N:14]1[CH2:19][CH2:18][CH:17]([N:20]([C:31]2[CH:39]=[CH:38][C:34]3[S:35][CH:36]=[CH:37][C:33]=3[CH:32]=2)[CH2:21][C:22]2[CH:27]=[CH:26][CH:25]=[C:24]([C:28](O)=[O:29])[CH:23]=2)[CH2:16][CH2:15]1)=[O:13])([CH3:10])([CH3:9])[CH3:8]>C1COCC1>[C:7]([O:11][C:12]([N:14]1[CH... | 1 |
OC1=CC=C(C=C)C=C1.ClCC1=CC(=NC2=CC=CC=C12)C>[I-].[Na+].CS(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+]>CC1=NC2=CC=CC=C2C(=C1)COC1=CC=C(C=C1)C=C | 3 |
CN1N=C(C2=C1C=CS2)C>>CN1N=C(C2=C1C=C(S2)[Sn](CCCC)(CCCC)CCCC)C | 5 |
BrC=1SC2=C(N1)C=C(C(=C2C2=CC=C(C=C2)Cl)[C@@H](C(=O)OCC)OC(C)(C)C)C.CC1=NC2=C(N1C1CN(C1)C(=O)OC(C)(C)C)C=C(C=C2)B2OC(C(O2)(C)C)(C)C>>C(C)(C)(C)O[C@H](C(=O)OCC)C1=C(C2=C(N=C(S2)C=2C=CC3=C(N(C(=N3)C)C3CN(C3)C(=O)OC(C)(C)C)C2)C=C1C)C1=CC=C(C=C1)Cl | 5 |
O1[CH2:5][CH2:4][CH2:3][CH2:2]1.[Cl:6][C:7]1[CH:12]=[C:11]([C:13]([F:16])([F:15])[F:14])[CH:10]=[C:9](Cl)[N:8]=1.C([Mg]Cl)CCC>[Fe](Cl)(Cl)Cl.O>[CH2:2]([C:9]1[CH:10]=[C:11]([C:13]([F:15])([F:16])[F:14])[CH:12]=[C:7]([Cl:6])[N:8]=1)[CH2:3][CH2:4][CH3:5] | 2 |
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