smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
Cl[C:2]1[N:6]2[CH:7]=[C:8]([F:11])[CH:9]=[CH:10][C:5]2=[N:4][N:3]=1.[CH3:12][N:13]1[CH2:19][CH2:18][CH2:17][NH:16][CH2:15][CH2:14]1>CC(N(C)C)=O>[F:11][C:8]1[CH:9]=[CH:10][C:5]2[N:6]([C:2]([N:16]3[CH2:17][CH2:18][CH2:19][N:13]([CH3:12])[CH2:14][CH2:15]3)=[N:3][N:4]=2)[CH:7]=1 | 1 |
Cl[C:2]1[N:7]=[C:6]([C:8]2[N:9](C(OC(C)(C)C)=O)[C:10]3[C:15]([CH:16]=2)=[CH:14][CH:13]=[CH:12][CH:11]=3)[CH:5]=[C:4]([C:24]2[C:25]([N:44]([CH3:49])[S:45]([CH3:48])(=[O:47])=[O:46])=[CH:26][C:27]3[O:31][C:30]([C:32]4[CH:37]=[CH:36][C:35]([F:38])=[CH:34][CH:33]=4)=[C:29]([C:39](=[O:42])[NH:40][CH3:41])[C:28]=3[CH:43]=2)[... | 2 |
C1(CC1)N1N=CC(=C1)B1OC(C(O1)(C)C)(C)C.BrC=1C=C2N(C[C@@H](N(C2=CC1)C(C(F)(F)F)=O)C)C(=O)C1CC1>O.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].Nc1ccccc1-c2ccccc2[Pd]Cl.Nc3ccccc3-c4ccccc4[Pd]Cl.CC(C)c5cc(C(C)C)c(-c6cccc(c6)P(C7CCCCC7)C8CCCCC8)c(c5)C(C)C.CC(C)c9cc(C(C)C)c(c(c9)C(C)C)-c%10ccccc%10P(C%11CCCCC%11)C%12CCCCC%12>C1(CC1)C... | 3 |
CC(C)OC1=C(C=C(C=N1)C(=O)O)C(F)(F)F.ON\C(\C1=CC=C2C(=CNC2=C1)CCC(=O)OCC)=N/[H]>C1CCCO1.OC1=CC=CC=2NN=NC21.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC.CCN=C=NCCCN(C)C>CC(C)OC1=C(C=C(C=N1)C1=NC(=NO1)C1=CC=C2C(=CNC2=C1)CCC(=O)OCC)C(F)(F)F | 3 |
FC(S(=O)(=O)O[Si](C)(C)C)(F)F.ClC=1C2=C(N=CN1)NC=C2I.C(C)(=O)O[C@H]1[C@H](O[C@@H]([C@@]1(C)OC(C)=O)CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)OC(C)=O>CC#N.C[Si](C)(C)C(C(=O)N)[Si](C)(C)C>C(C)(=O)O[C@@]1([C@H](O[C@H]([C@@H]1OC(C)=O)N1C=C(C2=C1N=CN=C2Cl)I)CO[Si](C2=CC=CC=C2)(C2=CC=CC=C2)C(C)(C)C)C | 3 |
CS(=O)(=O)C=1C=C(C=CC1)B(O)O.ClC1=NC(=NC(=C1)Cl)NC1=CC=C(C=C1)OC(F)(F)F>N(C)(C)C=O.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C([O-])([O-])=O.[Na+].[Na+]>ClC1=NC(=NC(=C1)C1=CC(=CC=C1)S(=O)(=O)C)NC1=CC=C(C=C1)OC(F)(F)F | 3 |
CC=1N(C(=CC1)C)C1=NN(C(=C1)C#CC=1C=NC=CC1)C>CCO[H].Cl.NO>CN1N=C(C=C1C#CC=1C=NC=CC1)N | 3 |
[Cl:1][C:2]1[N:10]=[C:9]2[C:5]([NH:6][C:7](=[O:16])[N:8]2[CH:11]([CH2:14][CH3:15])[CH2:12][CH3:13])=[CH:4][N:3]=1.[CH3:17]I.[H-].[Na+]>CN(C=O)C>[Cl:1][C:2]1[N:10]=[C:9]2[C:5]([N:6]([CH3:17])[C:7](=[O:16])[N:8]2[CH:11]([CH2:14][CH3:15])[CH2:12][CH3:13])=[CH:4][N:3]=1 | 1 |
[N:1]1([CH:5]([C:7]2[CH:12]=[CH:11][CH:10]=[C:9](Br)[N:8]=2)[CH3:6])[CH2:4][CH2:3][CH2:2]1.[NH2:14][C:15]1[S:16][C:17]([C:23]2[CH:28]=[CH:27][C:26]([F:29])=[CH:25][CH:24]=2)=[CH:18][C:19]=1[C:20]([NH2:22])=[O:21]>>[N:1]1([CH:5]([C:7]2[N:8]=[C:9]([NH:14][C:15]3[S:16][C:17]([C:23]4[CH:28]=[CH:27][C:26]([F:29])=[CH:25][CH... | 1 |
[CH3:1][C:2]1[NH:3][C:4]2[CH2:5][CH2:6][CH2:7][C:8](=[O:24])[C:9]=2[CH:10]([C:15]2[CH:20]=[CH:19][CH:18]=[C:17]([N+:21]([O-:23])=[O:22])[CH:16]=2)[C:11]=1C(O)=O.CC1NC2CCCC(=O)C=2C(C2C=CC=C([N+]([O-])=O)C=2)C=1C(OCCC#N)=O.[OH-].[Na+]>COCCOC.O>[CH3:1][C:2]1[NH:3][C:4]2[CH2:5][CH2:6][CH2:7][C:8](=[O:24])[C:9]=2[CH:10]([C:... | 1 |
C(C1=CC=CC=C1)Cl.OC1=C(C=C(C=O)C=C1)[N+](=O)[O-]>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>C(C1=CC=CC=C1)OC1=C(C=C(C=O)C=C1)[N+](=O)[O-] | 3 |
S1C(=CC=C1)B(O)O.BrC1=CC=C(C2=CC=CC=C12)Br>>BrC1=CC=C(C2=CC=CC=C12)C=1SC=CC1 | 5 |
NC1=NC=CC=C1.[N+](=O)([O-])C1=CC=C(C=C1)CC(=O)O>N(C)(C)C=O.Cl.CN(CCCN=C=NCC)C.O.ON1N=NC2=C1C=CC=C2>[N+](=O)([O-])C1=CC=C(C=C1)CC(=O)NC1=NC=CC=C1 | 3 |
C(C)C1N(C=2C=CC(=CC2C2=CC=C(C=C12)F)C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C=C1)OC>>C(C)C1N(C=2C=CC(=CC2C2=CC=C(C=C12)F)C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C=C1)O | 5 |
O=C([C@H](CC1=CC=C(C=C1)C1=CC=C(C=C1)N1C(COCC1)=O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(OC(C)(C)C)=O)NC1=CC=C(C=C1)C=1N=NNN1>>Cl.NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(NC1=CC=C(C=C1)C=1N=NNN1)=O)CC1=CC=C(C=C1)C1=CC=C(C=C1)N1C(COCC1)=O | 5 |
[N+:1]([C:4]1[CH:9]=[C:8]([C:10]2[S:11][CH:12]=[CH:13][CH:14]=2)[CH:7]=[CH:6][C:5]=1[NH:15][C:16](=[O:22])[O:17][C:18]([CH3:21])([CH3:20])[CH3:19])([O-])=O.[H][H]>CCOC(C)=O.[Pd]>[NH2:1][C:4]1[CH:9]=[C:8]([C:10]2[S:11][CH:12]=[CH:13][CH:14]=2)[CH:7]=[CH:6][C:5]=1[NH:15][C:16](=[O:22])[O:17][C:18]([CH3:20])([CH3:19])[CH3... | 1 |
ClCCCC(C1=C(C=C(C=C1)F)Cl)C=1OC(=NN1)C1=CC(=C(C=C1)C1=CN=C(O1)C)OC>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.CS(=O)C.[N-]=[N+]=[N-].[Na+]>ClC1=C(C=CC(=C1)F)C1C=2N(CCC1)C(=NN2)C2=CC(=C(C=C2)C2=CN=C(O2)C)OC | 3 |
Cl.C(C)OC(=O)C=1NC2=C(C=CC(=C2C1)C(C(N)C(CC1=CC=C(C=C1)OCC1=CC=CC=C1)C)=O)O>CO[H].[HH].[Pd]>Cl.C(C)OC(=O)C=1NC2=C(C=CC(=C2C1)C(CNC(CC1=CC=C(C=C1)O)C)O)O | 3 |
OC1=C(C(N2C3=C(C=CC=C13)OCC2CC2=CC=C(C=C2)C(F)(F)F)=O)C(=O)NCC(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>OC1=C(C(N2C3=C(C=CC=C13)OCC2CC2=CC=C(C=C2)C(F)(F)F)=O)C(=O)NCC(=O)O | 3 |
[I:1][C:2]1[CH:7]=[CH:6][N:5]=[C:4]2[NH:8][N:9]=[C:10]([C:11]([F:14])([F:13])[F:12])[C:3]=12.C(=O)([O-])[O-:16].[Cs+].[Cs+].[Cl:21][C:22]1[CH:23]=[C:24]([CH:27]=[CH:28][C:29]=1F)[C:25]#[N:26].C(OCC)(=O)C>C(#N)C>[Cl:21][C:22]1[CH:23]=[C:24]([CH:27]=[CH:28][C:29]=1[N:8]1[C:4]2=[N:5][CH:6]=[CH:7][C:2]([I:1])=[C:3]2[C:10](... | 1 |
[C-]#N.[Zn+2].[C-]#N.BrC=1SC(=CC1C(=O)N1CCCCC1)CC>N(C)(C)C=O.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(C)C1=CC(=C(S1)C#N)C(=O)N1CCCCC1 | 3 |
C(C)(C)(C)OC(=O)N1CCC(CC1)COC1=C2CN(C(C2=CC=C1)=O)C(CCC(=O)OC)C(N)=O>CC(C)(C)[O-].[K+].C1CCCO1.Cl.C(O)([O-])=O.[Na+]>C(C)(C)(C)OC(=O)N1CCC(CC1)COC1=C2CN(C(C2=CC=C1)=O)C1C(NC(CC1)=O)=O | 3 |
[Cl:1][C:2]1[C:7]([Cl:8])=[CH:6][CH:5]=[C:4]([Cl:9])[C:3]=1[C:10]1[C:20]([NH2:21])=[N:19][C:13]2[N:14]=[C:15]([NH2:18])[N:16]=[CH:17][C:12]=2[CH:11]=1.[C:22]([N:26]=[C:27]=[O:28])([CH3:25])([CH3:24])[CH3:23]>>[NH2:18][C:15]1[N:16]=[CH:17][C:12]2[CH:11]=[C:10]([C:3]3[C:4]([Cl:9])=[CH:5][CH:6]=[C:7]([Cl:8])[C:2]=3[Cl:1])... | 1 |
NC1=C(C=C(C=C1)OC(F)(F)F)SSC1=C(N)C=CC(=C1)OC(F)(F)F.N1C(CC(CC12CCOCC2)=O)=O>>FC(OC=1C=CC2=C(SC3=C(N2)CC2(CCOCC2)NC3=O)C1)(F)F | 5 |
[Cl:1][C:2]1[N:3]=[CH:4][C:5](I)=[C:6]2[C:11]=1[N:10]=[C:9]([CH3:12])[CH:8]=[CH:7]2.C([O:17][B:18](OC(C)C)[O:19]C(C)C)(C)C.C([Li])CCC.Cl>C1COCC1>[Cl:1][C:2]1[C:11]2[N:10]=[C:9]([CH3:12])[CH:8]=[CH:7][C:6]=2[C:5]([B:18]([OH:19])[OH:17])=[CH:4][N:3]=1 | 1 |
C(C)(C)(C)OC(=O)NC1(CN(CC12CC2)C2=C(C=C1C(C(=CN(C1=C2OC)[C@H]2[C@H](C2)F)C(=O)O)=O)F)C>>NC1(CN(CC12CC2)C2=C(C=C1C(C(=CN(C1=C2OC)[C@H]2[C@H](C2)F)C(=O)O)=O)F)C | 5 |
[OH:1][C:2]1[C:7]([CH3:8])=[C:6]([O:9][CH2:10][O:11][CH3:12])[CH:5]=[CH:4][C:3]=1[C:13](=[O:16])[CH2:14][CH3:15].[C:17](=[S:19])=S.CC(C)([O-])C.[K+].Cl>O1CCCC1.O>[OH:16][C:13]1[C:3]2[C:2](=[C:7]([CH3:8])[C:6]([O:9][CH2:10][O:11][CH3:12])=[CH:5][CH:4]=2)[O:1][C:17](=[S:19])[C:14]=1[CH3:15] | 1 |
CNC1CCCC=2C=CC=NC12.BrCC=1N=C2N(C=CC=C2)C1C(=O)OCC>CC#N.C(C)(C)N(C(C)C)CC.[I-].[K+]>CN(C1CCCC=2C=CC=NC12)CC=1N=C2N(C=CC=C2)C1C(=O)OCC | 3 |
C(C=C)(=O)OC(C)(C)C.BrC=1C=C(C=CC1)C1=CN=C(N1)C1CCC2=CC(=CC(N12)=O)C1=C(C=CC(=C1)Cl)N1N=NN=C1>>ClC=1C=CC(=C(C1)C1=CC(N2C(CCC2=C1)C=1NC(=CN1)C=1C=C(C=CC1)/C=C/C(=O)OC(C)(C)C)=O)N1N=NN=C1 | 5 |
NN1CCCCC1.ClC=1C=C(C2=C(C=C(O2)C(C)C)C1)CN1N=C(C=C1C)C(=O)Cl>ClCCl.CCN(CC)CC>ClC=1C=C(C2=C(C=C(O2)C(C)C)C1)CN1N=C(C=C1C)C(=O)NN1CCCCC1 | 3 |
SC1=NC=2N(C(=C1)C)N=CC2C(=O)OC>[OH-].[Na+]>SC1=NC=2N(C(=C1)C)N=CC2C(=O)O | 3 |
CI.FC1=C(C(=O)NC(=O)N(C2=C(C=C(C=C2)SC)C(F)(F)F)C)C(=CC=C1)F>>FC1=C(C(=O)N(C(=O)N(C2=C(C=C(C=C2)SC)C(F)(F)F)C)C)C(=CC=C1)F | 5 |
[O:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[CH2:6][C:7]([O:9][CH2:10][CH3:11])=[O:8].[Br:12]Br.O.C(OCC)(=O)C>CN(C=O)C>[Br:12][C:5]1[O:1][C:2]([CH2:6][C:7]([O:9][CH2:10][CH3:11])=[O:8])=[CH:3][CH:4]=1 | 2 |
CN(C(/C=C/C=1C=C2CC(C(NC2=NC1)=O)NC(OC(C)(C)C)=O)=O)CC=1OC2=C(C1C)C=CC=C2>Cl.O1CCOCC1>Cl.NCCC1CC=2C=C(C=NC2NC1=O)/C=C/C(=O)N(CC=1OC2=C(C1C)C=CC=C2)C | 3 |
ClC(C(Cl)(Cl)Cl)(Cl)Cl.COC=1N=CC=C2C1OC=C2>O.C1CCCO1.C(CCC)[Li].CCCCCC.CCCC(C)C.CCC(C)CC>ClC1=CC=2C(=C(N=CC2)OC)O1 | 3 |
[CH3:1][C:2]([CH3:7])([CH3:6])[C:3](O)=[O:4].C1C=CC2N(O)N=NC=2C=1.C(Cl)CCl.CN1CCOCC1.[NH2:29][CH2:30][C:31]1([C:36]2[CH:41]=[CH:40][C:39]([NH:42][C:43](=[O:54])[C:44]3[CH:49]=[CH:48][C:47]([O:50][CH3:51])=[C:46]([O:52][CH3:53])[CH:45]=3)=[CH:38][CH:37]=2)[CH2:35][CH2:34][CH2:33][CH2:32]1>CN(C=O)C>[CH3:1][C:2]([CH3:7])(... | 2 |
COC1=CC=C(C=C1)[Sn](CCCC)(CCCC)CCCC.C(N)(O[C@@H]\1[C@H](\C=C/C=C(/C(NC2=C(C(C(=C(C[C@H](C[C@@H]([C@@H]([C@H](/C=C1\C)C)O)OC)C)C2=O)OC)=O)I)=O)\C)OC)=O>>C(N)(O[C@@H]\1[C@H](\C=C/C=C(/C(NC2=C(C(C(=C(C[C@H](C[C@@H]([C@@H]([C@H](/C=C1\C)C)O)OC)C)C2=O)OC)=O)C2=NC=CC=C2)=O)\C)OC)=O | 5 |
CN(C(=O)[C@]1(N([C@H](CC1)C1=CC=C(C=C1)OCC1=C(C=CC=C1)F)C(=O)OCC1=CC=CC=C1)CO[Si](C)(C)C(C)(C)C)C>>CC(C)(C)[Si](OC[C@@]1(N[C@H](CC1)C1=CC=C(C=C1)OCC1=C(C=CC=C1)F)C(=O)N(C)C)(C)C | 5 |
[CH3:1][O:2][C:3](=[O:66])[C@@H:4]([NH:20][C:21]([CH:23]1[CH2:32][C:31]2[CH:30]=[C:29]3[O:33][CH2:34][C@H:35]([C:37]4[CH:42]=[CH:41][C:40]([O:43][CH2:44][C:45]5[CH:50]=[CH:49][C:48]([Cl:51])=[C:47]([Cl:52])[CH:46]=5)=[CH:39][CH:38]=4)[O:36][C:28]3=[CH:27][C:26]=2[CH2:25][N:24]1[S:53]([C:56]1[S:60][C:59]([NH:61][C:62](=... | 1 |
C1(CCCC1)N.ClC1=NC(=CC(=N1)Cl)C>C1CCCO1.CCN(CC)CC>ClC1=NC(=CC(=N1)NC1CCCC1)C | 3 |
C(C)(C)(C)OC(=O)NCCC(O)C=1C=C(OCCCC(=O)OCC)C=CC1>>C(C)(C)(C)OC(=O)NCCC(O)C=1C=C(OCCCC(=O)O)C=CC1 | 5 |
C(#C)[Si](C)(C)C.BrC=1C(=NC=C(N1)Cl)NC1CC(NC(C1)(C)C)(C)C>[Cu]I.C1CCCO1.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Cl-].[Pd+2].CCN(CC)CC>ClC=1N=C(C(=NC1)NC1CC(NC(C1)(C)C)(C)C)C#C[Si](C)(C)C | 3 |
C1(OCC2=CC=CC=C12)=C1C(NC2=CC=CC=C12)=O>>C1(OCC2=CC=CC=C12)=C1C(N(C2=CC=CC=C12)CN1CCCCC1)=O | 5 |
Cl.O[C@@H]1C[C@H](NC1)C(=O)NCC1=CC=C(C=C1)C1=C(N=CS1)C.C(C)(C)(C)OC(=O)N[C@@H](C(C)(C)C)C(=O)O>N(C)(C)C=O.CCN(CC)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>O[C@@H]1C[C@H](N(C1)C([C@H](C(C)(C)C)NC(OC(C)(C)C)=O)=O)C(NCC1=CC=C(C=C1)C1=C(N=CS1)C)=O | 3 |
ClC=1C=C(C=CC1)C(CC=1N(C=CN1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)OC>O.CCO[H].Cl>ClC=1C=C(C=CC1)C(CC=1NC=CN1)OC | 3 |
S(S([O-])=O)([O-])=O.[Na+].[Na+].[OH:9][C:10]1[CH:15]=[CH:14][C:13]([C:16]([F:45])([F:44])[C:17]([F:43])([F:42])[C:18]([F:41])([F:40])/[CH:19]=[CH:20]/[C:21]([F:39])([F:38])[C:22]([F:37])([F:36])[C:23]([F:35])([F:34])[C:24]2[CH:29]=[CH:28][C:27]([OH:30])=[C:26]([N+:31]([O-])=O)[CH:25]=2)=[CH:12][C:11]=1[N+:46]([O-])=O.... | 1 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.NC1=NC=CC(=C1)Br.FC(C1=NC=CC(=C1)C=1C=CC2=C(N[C@H]3CCN2C3)N1)(F)F>C1CCCO1.C(C)(C)N(C(C)C)CC>BrC1=CC(=NC=C1)NC(=O)N1C2=C(N3CC[C@H]1C3)C=CC(=N2)C2=CC(=NC=C2)C(F)(F)F | 3 |
FC1=C(C=CC(=C1)F)S(=O)(=O)Cl.COC1=NC=C(C=C1N)B1OC(C(O1)(C)C)(C)C>c1ccncc1>FC1=C(C=CC(=C1)F)S(=O)(=O)NC=1C(=NC=C(C1)B1OC(C(O1)(C)C)(C)C)OC | 3 |
BrC1=CC=C(C#N)C=C1.OC=1C=NC=CC1>CN1C(CCC1)=O.[Cu](Cl)Cl.C(=O)([O-])[O-].[Cs+].[Cs+].CC(C)(C(CC(C(C)(C)C)=O)=O)C>N1=CC(=CC=C1)OC1=CC=C(C#N)C=C1 | 3 |
CNC(C1=CN=CC(=C1)B1OC(C(O1)(C)C)(C)C)=O.BrC1=CN=C2N1N=C(C(=C2)C=2C=NN(C2)C)OC(C)C>N(C)(C)C=O.O.ClCCl.C([O-])([O-])=O.[Na+].[Na+].C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.Cl[Pd]Cl.[Fe+2]>C(C)(C)OC=1C(=CC=2N(N1)C(=CN2)C=2C=NC=C(C(=O)NC)C2)C=2C=NN(C2)C | 3 |
BrC/C=C/C(=O)Cl.NC1=CC=C(C(=O)NC23CCCC(C2)(C3)NC3=NC=C(C(=N3)C3=CNC2=CC=CC=C32)Cl)C=C1>C1CCCO1.C1CCCO1.ClCCl.C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O.CNC>ClC=1C(=NC(=NC1)NC12CCCC(C1)(C2)NC(C2=CC=C(C=C2)NC(\C=C\CN(C)C)=O)=O)C2=CNC1=CC=CC=C21 | 3 |
[CH2:1]([O:3][C:4](=[O:17])[CH:5]([O:14][CH2:15][CH3:16])[CH2:6][C:7]1[CH:12]=[CH:11][C:10]([OH:13])=[CH:9][CH:8]=1)[CH3:2].[CH3:18][S:19]([O:22][C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=1[CH2:29][CH2:30]CS([O-])(=O)=O)(=[O:21])=[O:20]>>[CH2:1]([O:3][C:4](=[O:17])[CH:5]([O:14][CH2:15][CH3:16])[CH2:6][C:7]1[CH:8]=[CH:... | 1 |
CS[C:3]1[N:4]=[CH:5][C:6]2[C:7](=[O:27])[N:8]([C:17]3[CH:18]=[CH:19][CH:20]=[C:21]4[C:26]=3[N:25]=[CH:24][CH:23]=[CH:22]4)[CH2:9][C@@H:10]3[CH2:16][CH2:15][CH2:14][N:11]3[C:12]=2[N:13]=1.C1C=C(Cl)C=C(C(OO)=O)C=1.C(Cl)(Cl)Cl.[CH2:43]([NH2:45])[CH3:44].C1COCC1>ClCCl>[CH2:43]([NH:45][C:3]1[N:4]=[CH:5][C:6]2[C:7](=[O:27])[... | 2 |
[CH3:1][C:2]1[C:7]([N+:8]([O-])=O)=[CH:6][CH:5]=[C:4]([N:11]2[CH2:15][CH2:14][CH2:13][CH2:12]2)[N:3]=1>[Pd]>[CH3:1][C:2]1[C:7]([NH2:8])=[CH:6][CH:5]=[C:4]([N:11]2[CH2:15][CH2:14][CH2:13][CH2:12]2)[N:3]=1 | 1 |
[H-].[Al+3].[Li+].[H-].[H-].[H-].[N:7]([CH:10]([C:23]1[CH:24]=[C:25]([Si:28]([CH2:33][CH3:34])([CH2:31][CH3:32])[CH2:29][CH3:30])[O:26][CH:27]=1)[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH3:22])=[N+]=[N-]>C1COCC1>[NH2:7][CH:10]([C:23]1[CH:24]=[C:25]([Si:28]([CH2:33][CH3:3... | 1 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)[C@@H]1CC[C@@H](CO1)NC(CC1=CC=C(C=C1)F)=O>C1CCCO1.[Na+].[BH4-].B(F)(F)F.CCOCC>C(C1=CC=CC=C1)(C1=CC=CC=C1)[C@@H]1CC[C@@H](CO1)NCCC1=CC=C(C=C1)F | 3 |
C(C)OP(=O)(OCC)CC(=O)OC(C)(C)C.C(C)(=O)C1=CC2=CC=C(C=C2C=C1)Br>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+]>C(C)(C)(C)OC(\C=C(/C)\C1=CC2=CC=C(C=C2C=C1)Br)=O | 3 |
[F:1][C:2]1C=[CH:6][C:5]([C:8]2[C:9]([NH2:37])=[N:10][CH:11]=[N:12][C:13]=2[N:14]2[CH2:19][CH2:18][CH:17]([C:20]3[N:21]([CH3:36])[CH:22]=[C:23]([C:25]4[CH:30]=[CH:29][C:28]([F:31])=[C:27]([C:32]([F:35])([F:34])[F:33])[CH:26]=4)[N:24]=3)[CH2:16][CH2:15]2)=[CH:4][CH:3]=1.FC1[N:44]=CC(B2OC(C)(C)C(C)(C)O2)=CC=1>>[F:1][C:2]... | 1 |
ClC=1N=CC(=NC1)C(=O)OC>>N1(CCCC1)C=1N=CC(=NC1)C(=O)OC | 5 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]([C:16]2[CH:21]=[CH:20][C:19]([F:22])=[CH:18][CH:17]=2)([CH:10]2[CH2:15][CH2:14][NH:13][CH2:12][CH2:11]2)[OH:9])=[CH:4][CH:3]=1.Cl[CH2:24][CH2:25][CH2:26][O:27][C:28]1[CH:33]=[CH:32][C:31]([C:34]([CH3:37])([CH3:36])[CH3:35])=[CH:30][CH:29]=1>[I-].[K+]>[CH3:36][C:34]([C:31]1[CH:30]=[CH... | 1 |
OC1=C(C(=O)NC2=C(C(=O)OC(C)(C)C)C=CC(=C2)C2=C(C=CC=C2)OC)C=C(C=C1)N1CCCCC1>>Cl.OC1=C(C(=O)NC2=C(C(=O)O)C=CC(=C2)C2=C(C=CC=C2)OC)C=C(C=C1)N1CCCCC1 | 5 |
FC1=C(C=CC(=C1)OC)CCC(=O)OCC>>FC1=C(C=C(C(=C1)OC)I)CCC(=O)OCC | 5 |
CC(C(=O)NNC(=O)C=1C(=NN2C1NC(C=C2C2CCN(CC2)C(=O)OC(C)(C)C)=O)C)(C)C>O.C1CCCO1.CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC>C(C)(C)(C)C1=NN=C(O1)C=1C(=NN2C1NC(C=C2C2CCN(CC2)C(=O)OC(C)(C)C)=O)C | 3 |
[CH3:1][C:2]1[N:3]([NH:15]C(=O)OC(C)(C)C)[C:4]2[C:13]3[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=3[N:7]=[CH:6][C:5]=2[N:14]=1.[ClH:23]>CCO>[ClH:23].[CH3:1][C:2]1[N:3]([NH2:15])[C:4]2[C:13]3[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=3[N:7]=[CH:6][C:5]=2[N:14]=1 | 1 |
FC=1C=CC(=C(C1)C1=C(C=CC=C1)C(=C)C)OC=1C(=NC=NC1)N1CC2(CCN(C2)C(=O)OC(C)(C)C)CC1>O.C1CCCO1.B.C1CCOC1.B1(OO1)[O-].O.O.O.O.[Na+]>FC=1C=CC(=C(C1)C1=C(C=CC=C1)C(CO)C)OC=1C(=NC=NC1)N1CC2(CCN(C2)C(=O)OC(C)(C)C)CC1 | 3 |
C12=CC(=CC=C2CC1)N(C1=CC=2CCC2C=C1)C1=CC=CC=C1>C1(=CC=CC=C1)C.N(C)(C)C=O.BrN1C(CCC1=O)=O>C12=CC(=CC=C2CC1)N(C1=CC=2CCC2C=C1)C1=CC=C(C=C1)Br | 3 |
BrC1=CC=C(C(=O)OC(C)(C)C)C=C1>>CC1(OB(OC1(C)C)C1=CC=C(C(=O)OC(C)(C)C)C=C1)C | 5 |
Br[C:2]1[CH:24]=[CH:23][C:5]2[C:6]3[N:7]=[C:8]([C:14]([N:16]4[CH2:20][CH2:19][CH2:18][C@@H:17]4[CH2:21][OH:22])=[O:15])[S:9][C:10]=3[CH2:11][CH2:12][O:13][C:4]=2[CH:3]=1.CC1(C)C(C)(C)OB([C:33]2[CH:34]=[N:35][NH:36][CH:37]=2)O1.C(=O)(O)[O-].[Na+].O.C(#N)C>C(OCC)(=O)C.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=C... | 1 |
[NH2:1][CH2:2][C:3]1[CH:4]=[C:5]([CH:8]=[CH:9][CH:10]=1)[CH:6]=[O:7].Cl[C:12]([O:14][CH:15]([Cl:17])[CH3:16])=[O:13].[C:18](=[O:21])([O-:20])[NH2:19]>N1C=CC=CC=1>[C:18](=[O:20])([O-:21])[NH2:19].[CH:6]([C:5]1[CH:4]=[C:3]([CH:10]=[CH:9][CH:8]=1)[CH2:2][NH:1][C:12](=[O:13])[O:14][CH:15]([Cl:17])[CH3:16])=[O:7] | 2 |
[NH:1]1[C:9]2[C:4](=[N:5][CH:6]=[CH:7][CH:8]=2)[CH:3]=[N:2]1.[OH-].[K+].[I:12]I>CN(C=O)C.O>[I:12][C:3]1[C:4]2=[N:5][CH:6]=[CH:7][CH:8]=[C:9]2[NH:1][N:2]=1 | 2 |
[OH:1][CH2:2][C@H:3]1[CH2:7][CH2:6][C@@H:5]([CH2:8][OH:9])[O:4]1.[C:10]1([CH3:20])[CH:15]=[CH:14][C:13]([S:16](Cl)(=[O:18])=[O:17])=[CH:12][CH:11]=1>N1C=CC=CC=1>[S:16]([O:1][CH2:2][C@H:3]1[CH2:7][CH2:6][C@@H:5]([CH2:8][O:9][S:16]([C:13]2[CH:14]=[CH:15][C:10]([CH3:20])=[CH:11][CH:12]=2)(=[O:18])=[O:17])[O:4]1)([C:13]1[C... | 1 |
[CH2:1]([C:3]1[O:4][C:5]2[CH:11]=[CH:10][CH:9]=[CH:8][C:6]=2[CH:7]=1)[CH3:2].N#N.[Cl:14][C:15]1[CH:16]=[C:17]([CH:21]=[C:22]([Cl:25])[C:23]=1[OH:24])[C:18](Cl)=[O:19].[Sn](Cl)(Cl)(Cl)Cl>C(=S)=S.O>[Cl:14][C:15]1[CH:16]=[C:17]([C:18]([C:7]2[C:6]3[CH:8]=[CH:9][CH:10]=[CH:11][C:5]=3[O:4][C:3]=2[CH2:1][CH3:2])=[O:19])[CH:21... | 2 |
BrC1=C(C=CC=C1)CC(=O)Cl.COC(=O)C=1C=C(C=C(C1)N)C1=CC=C(C=C1)C>C1(=CC=NC=C1)N(C)C.c1ccncc1>COC(=O)C=1C=C(C=C(C1)NC(CC1=C(C=CC=C1)Br)=O)C1=CC=C(C=C1)C | 3 |
ClC1=CC(=C(C=C1OC)O)[N+](=O)[O-]>[HH].C(C)(=O)OCC.[Pd]>NC1=C(C=C(C=C1)OC)O | 3 |
[CH:1]([C:3]1[CH:17]=[CH:16][CH:15]=[CH:14][C:4]=1[CH:5]([C:8]1[O:12][N:11]=[C:10]([CH3:13])[CH:9]=1)[O:6][CH3:7])=O.[F:18][C:19]([F:31])([F:30])[C:20]1[CH:25]=[CH:24][C:23]([C:26](=[N:28][NH2:29])[CH3:27])=[CH:22][CH:21]=1>CO>[CH3:7][O:6][CH:5]([C:8]1[O:12][N:11]=[C:10]([CH3:13])[CH:9]=1)[C:4]1[CH:14]=[CH:15][CH:16]=[... | 1 |
NC1=C(C=C(C=C1)Br)CNC(=O)C1COC1>P(=O)(Cl)(Cl)Cl>BrC=1C=C2CN=C(NC2=CC1)C1COCC1 | 3 |
Br[C:2]1[N:7]=[C:6]([C:8]([O:10][CH2:11][CH3:12])=[O:9])[CH:5]=[CH:4][CH:3]=1.[Cl:13][C:14]1[CH:15]=[CH:16][C:17]([O:28][CH3:29])=[C:18]([C:20]2[CH2:24][CH2:23][CH2:22][C:21]=2B(O)O)[CH:19]=1.C(=O)([O-])[O-].[K+].[K+].C1(C)C=CC=CC=1.C(O)C>C(OCC)(=O)C.O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=C... | 2 |
C(C)(=O)Cl.CC(C(=O)O)(CO)C>C1(=CC=NC=C1)N(C)C.C(C)OCC.c1ccncc1>CC(C(=O)O)(COC(C)=O)C | 3 |
C1(=CC=CC=C1)C(N1N=NN=C1C1=C(C=CC=C1)C1=CC=C(C=C1)CBr)(C1=CC=CC=C1)C1=CC=CC=C1.C(CCC)C=1NC2=C(N1)C=CC(=C2)N2C(CC(CC2=O)(C)C)=O>CC(C)(C)[O-].[K+].O.CS(=O)C>C(CCC)C1=NC2=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C=C(C=C2)N2C(CC(CC2=O)(C)C)=O | 3 |
C(C)(=O)C1=C(C(=C(C=C1)NCC1=CC=C(C=C1)C(C=1C=C(C#N)C=CC1)OC1OCCCC1)C)O>>C(C)(=O)C1=C(C(=C(C=C1)NCC1=CC=C(C=C1)C(C=1C=C(C#N)C=CC1)O)C)O | 5 |
C(NC(C)C)(C)C.[Li]CCCC.B.N.[Cl:15][CH2:16][CH2:17][CH2:18][C@H:19]([CH2:34][CH:35]=[CH2:36])[C:20](N([C@@H](C)[C@@H](O)C1C=CC=CC=1)C)=[O:21]>C1COCC1>[Cl:15][CH2:16][CH2:17][CH2:18][C@H:19]([CH2:34][CH:35]=[CH2:36])[CH2:20][OH:21] | 1 |
N1=CC=CC2=CC(=CC=C12)B(O)O.BrC=1C=C2C=CC(NC2=NC1Cl)=O>O.O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].CCCCC.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]>ClC1=C(C=C2C=CC(NC2=N1)=O)C=1C=C2C=CC=NC2=CC1 | 3 |
[O-2].[Li+].[Li+].C(C)(=O)OCCC=1C=CC=C2C(=CN(C12)C)C(CC1=CC=CC=C1)=O>O.O1CCOCC1>OCCC=1C=CC=C2C(=CN(C12)C)C(CC1=CC=CC=C1)=O | 3 |
[Br:1][C:2]1[CH:3]=[C:4]([CH3:9])[CH:5]=[C:6]([CH3:8])[CH:7]=1.[Br:10]N1C(=O)CCC1=O.C(OOC(=O)C1C=CC=CC=1)(C)(C)C>ClC(Cl)(Cl)Cl>[Br:1][C:2]1[CH:7]=[C:6]([CH3:8])[CH:5]=[C:4]([CH2:9][Br:10])[CH:3]=1 | 1 |
[ClH:1].Cl.[C:3]1([C:9]2[C:10]([N:15]3[CH2:20][CH2:19][NH:18][CH2:17][CH2:16]3)=[N:11][CH:12]=[CH:13][N:14]=2)[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[CH3:21][C:22]1[C:26]([CH:27]=O)=[CH:25][NH:24][N:23]=1.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].[OH-].[Na+].Cl>O1CCCC1.C(#N)C.C(Cl)Cl>[ClH:1].[CH3:21][C:22]1[C:26]([CH2:27][N:18]... | 1 |
[CH:1]([NH:5][C:6](=[O:32])[C:7]1[CH:12]=[CH:11][C:10]([Cl:13])=[C:9]([N:14]2[CH:19]=[CH:18][N:17]=[C:16]([NH:20][C:21]([C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][C:25]=3[OH:30])([CH3:23])[CH3:22])[C:15]2=[O:31])[CH:8]=1)(CC)[CH3:2].[C:33](=O)([O-])[O-].[K+].[K+].Br[CH2:40][CH2:41][Cl:42]>C(#N)C>[Cl:13][C:10]1[CH:11]=[CH:12... | 1 |
[CH2:1]([O:8][C:9]([NH:11][C@H:12]1[CH2:16][CH2:15][N:14]([C@H:17]2[CH2:22][CH2:21][C@@H:20]([NH:23]CC#N)[CH2:19][C@H:18]2[NH:27][C:28](=[O:36])[O:29][CH2:30][CH2:31][Si:32]([CH3:35])([CH3:34])[CH3:33])[C:13]1=[O:37])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C1C=C(Cl)C=C(C(OO)=[O:46])C=1.[O-]S([O-])(=S)=O.[Na+].... | 1 |
CC1=C(C(=CC(=C1)C)C)N=C=O.NC=1C=C(C=CC1C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC)C1=CC=C(C=C1)OC>>COC1=CC=C(C=C1)C1=CC(=C(C=C1)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC)NC(=O)NC1=C(C=C(C=C1C)C)C | 5 |
[Si](Cl)(Cl)(Cl)Cl.C(C)OC(=O)C=1C=C2C(CC(NC2=CC1)C1=CC(=CC=C1)C(NC1CC1)=O)(C)C>CC#N.[N-]=[N+]=[N-].[Na+]>C(C)OC(=O)C=1C=C2C(CC(NC2=CC1)C1=CC(=CC=C1)C1=NN=NN1C1CC1)(C)C | 3 |
NC1=C(C=C(C=C1C(F)(F)F)C[C@H](C(=O)N1C(OC[C@@H]1CC1=CC=CC=C1)=O)OCC1=CC=CC=C1)Cl>O(O[H])[H].O.C1CCCO1.O[Li].O>NC1=C(C=C(C=C1C(F)(F)F)C[C@H](C(=O)O)OCC1=CC=CC=C1)Cl | 3 |
FC=1C=C(CC=2C=C3C(=NNC3=CC2)NC(=O)C2=C(C=C(C=C2)N2CCN(CC2)C)NCC2CN(C2)C(=O)OC(C)(C)C)C=C(C1)F>ClCCl.C(=O)(C(F)(F)F)O>N1CC(C1)CNC1=C(C(=O)NC2=NNC3=CC=C(C=C23)CC2=CC(=CC(=C2)F)F)C=CC(=C1)N1CCN(CC1)C | 3 |
C([N:8]1[CH2:12][CH2:11][CH2:10][C@H:9]1[C:13]1[O:21][C:16]2=[CH:17][N:18]=[CH:19][CH:20]=[C:15]2[CH:14]=1)(OC(C)(C)C)=O.C(O)(C(F)(F)F)=O.C([O-])([O-])=O.[Na+].[Na+].C(Cl)[Cl:36]>>[ClH:36].[ClH:36].[NH:8]1[CH2:12][CH2:11][CH2:10][C@H:9]1[C:13]1[O:21][C:16]2=[CH:17][N:18]=[CH:19][CH:20]=[C:15]2[CH:14]=1 | 1 |
COC(Cl)Cl.ClC(C(=O)C=1NC=CC1)(Cl)Cl>[Al](Cl)(Cl)Cl.C(Cl)Cl.C[N+](=O)[O-]>ClC(C(=O)C1=CC(=CN1)C=O)(Cl)Cl | 3 |
[CH3:1][O:2][C:3]1[N:8]=[CH:7][C:6]([OH:9])=[CH:5][CH:4]=1.CN(C=O)C.CC(C)([O-])C.[K+].[CH3:21][O:22][CH:23](Cl)Cl>C1COCC1.C(OCC)(=O)C>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([O:9][CH2:21][O:22][CH3:23])=[CH:7][N:8]=1 | 2 |
[O:1]([CH:8]([CH3:12])[C:9]([OH:11])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.S(=O)(=O)(O)O.[CH2:18](O)[CH3:19]>>[O:1]([CH:8]([CH3:12])[C:9]([O:11][CH2:18][CH3:19])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
O=C1CC2(COC2)CCC1C(=O)OC>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].C1=CC=C(C=C1)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F>FC(S(=O)(=O)OC=1CC2(COC2)CCC1C(=O)OC)(F)F | 3 |
C(OC([NH:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1[F:15])=O)(C)(C)C.[C:16]([Li])(C)(C)C.CI.Cl>C1COCC1.CCCCC>[F:15][C:10]1[CH:11]=[CH:12][CH:13]=[C:14]([CH3:16])[C:9]=1[NH2:8] | 1 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]#[N:10])=[CH:4][CH:3]=1.BrBr.[Cl-].[Al+3].[Cl-].[Cl-].[F:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1.Cl>>[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]([C:21]2[CH:22]=[CH:23][C:18]([F:17])=[CH:19][CH:20]=2)[C:9]#[N:10])=[CH:4][CH:3]=1 | 1 |
C(C1=CC=CC=C1)OC(NCCCCC(C(C(=O)N)=O)NC(=O)[C@H]1N(C[C@H](C1)N1N=NC=C1C(C)(C)O)C([C@@H](CC1CCCCC1)NC(=O)OC(C)(C)C)=O)=O>ClCCl.O1CCOCC1.Cl>Cl.C(C1=CC=CC=C1)N(C(O)=O)CCCCC(C(C(=O)N)=O)NC(=O)[C@H]1N(C[C@H](C1)N1N=NC=C1C(C)(C)O)C([C@@H](CC1CCCCC1)N)=O | 3 |
[C:1]([N:5]=[N:6][C:7]([N:13]=[C:14]=[S:15])([CH2:9][CH:10]([CH3:12])[CH3:11])[CH3:8])([CH3:4])([CH3:3])[CH3:2].[CH2:16]([NH2:20])[CH2:17][CH2:18][CH3:19]>CCCCC>[C:1]([N:5]=[N:6][C:7]([NH:13][C:14]([NH:20][CH2:16][CH2:17][CH2:18][CH3:19])=[S:15])([CH3:8])[CH2:9][CH:10]([CH3:11])[CH3:12])([CH3:3])([CH3:2])[CH3:4] | 1 |
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