smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C(C)(C)C)(=O)Cl.CC(C(=O)NC1=CC(=CC=C1)C1=CC=C2C=NC(=NN21)SC)(C)C.CSC1=NN2C(C=N1)=CC=C2C=2C=C(C=CC2)N>>C(C)(=O)NC=1C=C(C=CC1)NC1=NN2C(C=N1)=CC=C2C=2C=C(C=CC2)NC(C(C)(C)C)=O | 5 |
N1=CC=CC(=C1)C(=O)C1NCCC2=C1SC(=N2)NC(=O)[C@@H]2CN(CC2)C(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>N1CC(CC1)C(=O)NC=1SC=2[C@@H](NCCC2N1)C(C=1C=CC=NC1)=O | 3 |
[N+:1]([C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([N+:10]([O-])=O)[C:5]=1[CH2:13][CH:14]([OH:20])[C:15](OCC)=[O:16])([O-])=O>C(O)C.[Pd]>[NH2:1][C:4]1[CH:9]=[CH:8][CH:7]=[C:6]2[C:5]=1[CH2:13][CH:14]([OH:20])[C:15](=[O:16])[NH:10]2 | 2 |
COC=1C=C(C=CC1)N1C=2N(C(=C(C1=O)CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)CCC)N=CN2>[N+](O[H])([H])([H])[H].[Cl-].CS(=O)C.C(O)([O-])=O.[Na+]>COC=1C=C(C=CC1)N1C=2N(C(=C(C1=O)CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NOC(N1)=O)CCC)N=CN2 | 3 |
FC(OC=1C=CC(=C2C=C(OC21)C(C)C)C=O)F>O.C(C)(=O)O.S(N)(O)(=O)=O.Cl(=O)[O-].[Na+]>FC(OC=1C=CC(=C2C=C(OC21)C(C)C)C(=O)O)F | 3 |
B1(OB(OB(O1)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.ClC1=NC2=CC=C(C=C2C(=N1)Cl)O.C1(=CC=CC=C1)C(C#C)(O)C1=CC=C(C=C1)N1CCCCC1>C1(=CC=CC=C1)C.C(C)OCC>ClC1(NC(=NC=2C=CC3=C(C12)C=CC(O3)(C3=CC=C(C=C3)N3CCCCC3)C3=CC=CC=C3)Cl)OC3=CC=CC=C3 | 3 |
[Cl-].[CH3:2][C:3]1[N:8]2[N:9]=[C:10]([CH2:12][P+](C3C=CC=CC=3)(C3C=CC=CC=3)C3C=CC=CC=3)[N:11]=[C:7]2[C:6]([CH3:32])=[CH:5][N:4]=1.[CH3:33][N:34]1[C:38]([CH:39]=O)=[N:37][C:36]([N:41]2[CH2:45][CH2:44][CH2:43][CH:42]2[CH3:46])=[N:35]1>>[CH3:2][C:3]1[N:8]2[N:9]=[C:10](/[CH:12]=[CH:39]/[C:38]3[N:34]([CH3:33])[N:35]=[C:36]... | 1 |
C(C)OC=C(C(=O)OCC)C(=O)OCC.ClC1=CC=C(N)C=C1>CCO[H].C1(=CC=CC=C1)OC1=CC=CC=C1>C(C)OC(=O)C1=CNC2=CC=C(C=C2C1=O)Cl | 3 |
[Br:1][C:2]1[C:8]([F:9])=[CH:7][C:5]([NH2:6])=[C:4]([F:10])[CH:3]=1.Cl[C:12](Cl)([O:14]C(=O)OC(Cl)(Cl)Cl)Cl.CCN(C(C)C)C(C)C.[CH:32]1([C:35]([N:37]2[CH2:41][CH2:40][C@@H:39]([CH2:42][C:43]([NH:45][NH2:46])=[O:44])[CH2:38]2)=[O:36])[CH2:34][CH2:33]1>ClCCl>[Br:1][C:2]1[C:8]([F:9])=[CH:7][C:5]([NH:6][C:12]([NH:46][NH:45][C... | 1 |
ClS(=O)(=O)O.C1(CCCCC1)C=1C(=C(C=CC1)C1CCCCC1)C1CCCCC1>ClCCl>C1(CCCCC1)C1(CC(=CC(=C1)C1CCCCC1)C1CCCCC1)S(=O)(=O)[O-].[Na+] | 3 |
[N+]([O-])([O-])=O.[Ce+4].[NH4+].[N+]([O-])([O-])=O.[N+]([O-])([O-])=O.[N+]([O-])([O-])=O.[N+]([O-])([O-])=[O:20].[CH2:23]([N:30]1[C:38]2[C:33](=[N:34][CH:35]=[CH:36][C:37]=2[N:39]2[CH2:48][CH2:47][C:46]3[C:41](=[CH:42][CH:43]=[CH:44][CH:45]=3)[CH2:40]2)[C:32]([CH3:49])=[C:31]1[CH3:50])[C:24]1[CH:29]=[CH:28][CH:27]=[CH... | 1 |
BrCC(C(F)(F)F)=O.COC1=NC=C(C=C1)C(NC1=CC=C(C=C1)S(=O)(=O)C)=N>>COC1=NC=C(C=C1)C=1N(CC(N1)(C(F)(F)F)O)C1=CC=C(C=C1)S(=O)(=O)C | 5 |
[F:1][C:2]1[CH:3]=[C:4]([CH:19]=[CH:20][C:21]=1[F:22])[CH2:5][CH:6]1[CH2:11][CH:10]([C:12]([OH:14])=O)[CH2:9][CH2:8][N:7]1[C:15]([O:17][CH3:18])=[O:16].N1(C(N2C=CN=C2)=O)C=CN=C1.[CH2:35]([O:37][C:38](=[O:43])[CH2:39][C:40]([O-:42])=O)[CH3:36].[K+].[Cl-].[Mg+2].[Cl-].Cl>CN1C2C(N=C(N)NC=2NCC1CNC1C=CC(C(NC(C(O)=O)CCC(O)=O... | 1 |
FC=1C=C(C=CC1)N1C(OC(C1)CO)=O>C(=O)(C(F)(F)F)O.IN1C(CCC1=O)=O>FC=1C=C(C=CC1I)N1C(O[C@H](C1)CO)=O | 3 |
[CH3:1][C:2]1[CH:29]=[CH:28][CH:27]=[C:26]([N+:30]([O-])=O)[C:3]=1[C:4]([N:6]([C:13](=O)[C@@H:14]([NH:17][C:18](=[O:24])[O:19][C:20]([CH3:23])([CH3:22])[CH3:21])[CH2:15][CH3:16])[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1)=[O:5]>C(O)(=O)C.[Zn]>[CH3:1][C:2]1[CH:29]=[CH:28][CH:27]=[C:26]2[C:3]=1[C:4](=[O:5])[N:6]([C:7]1[... | 2 |
ClC=1C=NC=C(C1)Cl>C1CCCO1.C(C)(C)[N-]C(C)C.[Li+].C(O)([O-])=O.[Na+].ClC(=O)OCC>ClC=1C=NC=C(C1C(=O)OCC)Cl | 3 |
[Br:1][C:2]1[CH:8]=[CH:7][C:5]([NH2:6])=[C:4]([N+:9]([O-:11])=[O:10])[C:3]=1[F:12].[OH-].[Na+].Cl[O-].[Na+]>C(O)(C)(C)C>[Br:1][C:2]1[CH:8]=[CH:7][C:5]2[C:4]([C:3]=1[F:12])=[N+:9]([O-:11])[O:10][N:6]=2 | 1 |
ClC1=CC=C(C=C1)C(CC(=O)C1CC(OC(C1)(C)C)(C)C)=O.Cl.N(N)C1=C(C=CC=C1)N(C)C>CO[H].CCN(CC)CC>ClC1=CC=C(C=C1)C1=CC(=NN1C1=C(N(C)C)C=CC=C1)C1CC(OC(C1)(C)C)(C)C | 3 |
O1CC(CC(C1)=O)=O>S(O)(O)(=O)=O.CCO[H].[Na]>C(C)OC1=CC(COC1)=O | 3 |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[N+](=[N-])=C(C(=O)OCC)C(CCCCC)O>ClCCl.[O-]S(=O)(=O)C(F)(F)F.[Zn+2].[O-]S(=O)(=O)C(F)(F)F>[N+](=[N-])=C(C(=O)OCC)C(CCCCC)O[C@H]1CC[C@@]2(C3C[C@]4(C(CC3CC=C2C1)CC(C4)[C@H](C)CCCC(C)C)C)C | 3 |
C12C(CCCC1)O2>CCO[H].C1(=CC=CC=C1)S.CC[O-].[Na+]>C1(=CC=CC=C1)S[C@H]1[C@@H](CCCC1)O | 3 |
[CH2:1]([O:8][C:9]1[C:10]([C:19]([OH:21])=O)=[N:11][C:12]([O:17][CH3:18])=[CH:13][C:14]=1[CH:15]=[CH2:16])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[F:22][C:23]1[CH:30]=[CH:29][C:26]([CH2:27][NH-:28])=[CH:25][CH:24]=1>>[F:22][C:23]1[CH:30]=[CH:29][C:26]([CH2:27][NH:28][C:19]([C:10]2[C:9]([O:8][CH2:1][C:2]3[CH:3]=[CH:4][... | 2 |
COC=1C=C(C=C(C1OC)OC)C(C)=O>C(Cl)(Cl)(Cl)[H].BrBr>BrCC(=O)C1=CC(=C(C(=C1)OC)OC)OC | 3 |
[N+](=O)([O-])C1=CC=C(C(=O)N=C2SC3=C(N2C(C(=O)OC)CC)C=CC=C3)C=C1>>NC1=CC=C(C(=O)N=C2SC3=C(N2C(C(=O)OC)CC)C=CC=C3)C=C1 | 5 |
[CH2:1]([NH:3][CH:4]1[CH2:9][CH2:8][O:7][CH2:6][CH2:5]1)[CH3:2].C(N(CC)CC)C.[C:17](Cl)([Cl:19])=[O:18]>ClCCl>[CH2:1]([N:3]([CH:4]1[CH2:9][CH2:8][O:7][CH2:6][CH2:5]1)[C:17]([Cl:19])=[O:18])[CH3:2] | 1 |
[F:1][C:2]1[CH:12]=[CH:11]C(O[C@H](C)CO)=[CH:4][CH:3]=1.[C:13]1(P(C2C=CC=CC=2)C2C=CC=CC=2)[CH:18]=CC=C[CH:14]=1.[Br:32]Br.C(OCC)(=O)C.CN(C)[CH:42]=[O:43]>>[Br:32][C@@H:14]([O:43][C:42]1[CH:4]=[CH:3][C:2]([F:1])=[CH:12][CH:11]=1)[CH2:13][CH3:18] | 1 |
C(C)(C)(C)C=1NC2=CC=C(C=C2C1)[N+](=O)[O-]>CO[H].[HH].[Pd]>NC=1C=C2C=C(NC2=CC1)C(C)(C)C | 3 |
[Si](C)(C)(C(C)(C)C)OCCCC1=CC2=C(N(C(N2C)=O)C2C(NC(CC2)=O)=O)C=C1>C1CCCO1.Cl.O1CCOCC1>OCCCC1=CC2=C(N(C(N2C)=O)C2C(NC(CC2)=O)=O)C=C1 | 3 |
C1(=CC=CC=C1)SC.CC(C)OC=1C=C(C(=O)NC=2SC=CN2)C=C(C1)OCC1=CC=CC=C1>C(=O)(C(F)(F)F)O>OC=1C=C(C=C(C(=O)NC=2SC=CN2)C1)OC(C)C | 3 |
[C:1](OC(=O)C)(=[O:3])[CH3:2].[NH2:8][CH2:9][C@H:10]1[O:14][C:13](=[O:15])[N:12]([C:16]2[CH:17]=[C:18]3[C:22](=[C:23]([F:25])[CH:24]=2)[N:21]([CH2:26][CH2:27][F:28])[C:20](=[O:29])[CH2:19]3)[CH2:11]1.C(N(CC)C(C)C)(C)C>ClCCl>[F:25][C:23]1[CH:24]=[C:16]([N:12]2[CH2:11][C@H:10]([CH2:9][NH:8][C:1](=[O:3])[CH3:2])[O:14][C:1... | 2 |
C=1SC=C2NC3=C(NC(C21)=O)C=CC=C3>ClCCl.S(=O)(=O)(Cl)Cl>ClC=1SC=C2C1NC1=C(NC2=O)C=CC=C1 | 3 |
FC(C(CC(=O)C1=CC=CC=C1)=O)(F)F>CCO[H].O.NN>C1(=CC=CC=C1)C1=NNC(=C1)C(F)(F)F | 3 |
C(C)(C)(C)OC(=O)N1CCC(CC1)C(N)=S.BrC(C(=O)C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC>>COC1=CC=C(C=C1)C=1N=C(OC1C1=CC=C(C=C1)OC)C1CCN(CC1)C(=O)OC(C)(C)C | 5 |
ClC1=NC=CC=N1.N1CCNCCC1>CCO[H]>N1=C(N=CC=C1)N1CCNCCC1 | 3 |
Cl.[F:2][CH:3]([F:32])[CH2:4][N:5]1[C:13]2[C:8](=[CH:9][C:10]([O:14][CH:15]3[CH2:20][CH2:19][N:18]([CH:21]([CH3:23])[CH3:22])[CH2:17][CH2:16]3)=[CH:11][CH:12]=2)[CH:7]=[C:6]1[C:24]([N:26]1[CH2:31][CH2:30][NH:29][CH2:28][CH2:27]1)=[O:25].[CH3:33][N:34]([CH3:39])[S:35](Cl)(=[O:37])=[O:36]>>[CH3:33][N:34]([CH3:39])[S:35](... | 1 |
CC1(C)C(C)(C)OB([C:9]2[CH:10]=[N:11][N:12]([CH2:14][C:15]([O:17]C(C)(C)C)=O)[CH:13]=2)O1.Cl[C:24]1[C:36]2[C:35]3[C:30](=[CH:31][CH:32]=[CH:33][CH:34]=3)[C:29]([C:38]([F:41])([F:40])[F:39])([OH:37])[C:28]=2[CH:27]=[C:26]([CH3:42])[CH:25]=1.[C:43](=[O:46])([O-])O.[Na+].C1(P(C2CCCCC2)C2C=CC=CC=2C2[C:66]([O:67]C)=CC=CC=2OC... | 2 |
[F:1][C:2]1[CH:11]=[C:10]2[C:5]([CH2:6][CH2:7][CH2:8][N:9]2[C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])=[CH:4][CH:3]=1.[Br:19]N1C(=O)CCC1=O.O>C(Cl)Cl>[Br:19][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][C:2]=1[F:1])[N:9]([C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])[CH2:8][CH2:7][CH2:6]2 | 2 |
C(C)(C)(C)OC(=O)N1CCC(CC1)=NNC(=O)OC(C)(C)C>C1CCCO1.CO[H].[Na+].[BH4-]>C(C)(C)(C)OC(=O)N1CCC(CC1)NNC(=O)OC(C)(C)C | 3 |
ClCC(=O)C=1C=C(C(O)=CC1)O.N1(CCCC1)C1=CC(SS1)=S>CC(=O)C.[I-].[Na+]>O.[I-].OC=1C=C(C(CSC2=CC(SS2)=[N+]2CCCC2)=O)C=CC1O | 3 |
COC1=CC(=NC=C1)C1=NC=CC(=C1)OC>>N1=C(C=C(C=C1)O)C1=NC=CC(=C1)O | 5 |
ClCCCS(=O)(=O)Cl.ClC1=C(OC2CCN(CC2)C2=NC=C(C=N2)CC)C=CC(=C1)CN1CCNCC1>>ClC1=C(OC2CCN(CC2)C2=NC=C(C=N2)CC)C=CC(=C1)CN1CCN(CC1)S(=O)(=O)CCCCl | 5 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.Cl.Cl.N[C@H](CO)C1=NC=CC=C1>O.C1CCCO1.[OH-].[K+]>N1=C(C=CC=C1)[C@@H]1NC(OC1)=O | 3 |
FC1=C(C=C(C=C1)F)C(C=1C(=CC(=NC1)C(=O)NCCO)C)SC1=CC=C(C=C1)F>ClCCl.ClC=1C=C(C(=O)OO)C=CC1>FC1=C(C=C(C=C1)F)C(C=1C(=CC(=NC1)C(=O)NCCO)C)S(=O)C1=CC=C(C=C1)F | 3 |
ClC=1C=C(C(=O)OC)C=CC1NN.C1(CC1)C(=O)C1C(C2=C(N=C(S2)NC(C)=O)CC1)=O>C(C)(=O)O>C(C)(=O)NC=1SC2=C(N1)CCC1=C2N(N=C1C1CC1)C1=C(C=C(C(=O)OC)C=C1)Cl | 3 |
C(C)(C)(C)OC(=O)N1C(CCCC1)C=O.C(#N)C1=CC2=C(CN(C[C@H]2C2=C(C=CC=C2)C=2C(=NN(C2)CC)C(F)(F)F)C(CP(OCC)(OCC)=O)=O)S1>CC#N.[Cl-].[Li+].C(C)(C)N(C(C)C)CC>C(#N)C1=CC2=C(CN(C[C@H]2C2=C(C=CC=C2)C=2C(=NN(C2)CC)C(F)(F)F)C(/C=C/C2N(CCCC2)C(=O)OC(C)(C)C)=O)S1 | 3 |
[NH:1]1[CH:5]=[CH:4][N:3]=[CH:2]1.C([Li:10])CCC.[S:11](=[O:14])(=[O:13])=[O:12]>CCCCCCC.CCCCCC.ClCCl>[S:11]([N+:1]1[CH:5]=[CH:4][N:3]([S:11]([O-:14])(=[O:13])=[O:12])[CH:2]=1)([O-:14])(=[O:13])=[O:12].[Li+:10] | 1 |
ClC=1N=C(C2=C(N1)C=CN2COCC[Si](C)(C)C)Cl>N.C(C)(C)O>ClC=1N=C(C2=C(N1)C=CN2COCC[Si](C)(C)C)N | 3 |
[N+:1]([C:4]1[CH:5]=[CH:6][C:7]([S:10][CH2:11][CH2:12][OH:13])=[N:8][CH:9]=1)([O-:3])=[O:2].[Cl:14][C:15]1[CH:23]=[CH:22][C:18]([C:19](Cl)=[O:20])=[CH:17][CH:16]=1.N1C=CC=CC=1>ClCCl>[Cl:14][C:15]1[CH:23]=[CH:22][C:18]([C:19]([O:13][CH2:12][CH2:11][S:10][C:7]2[CH:6]=[CH:5][C:4]([N+:1]([O-:3])=[O:2])=[CH:9][N:8]=2)=[O:20... | 1 |
C(#N)C1=CC=C(OC2CCN(CC2)C(=O)OC(C)(C)C)C=C1>Cl.O1CCOCC1>N1CCC(CC1)OC1=CC=C(C#N)C=C1 | 3 |
BrC1=C2C=NNC2=CC=C1C(C)C>>BrC1=C2C=NN(C2=CC=C1C(C)C)S(=O)(=O)C1=CC=C(C)C=C1 | 5 |
CN(C)CC1CCCCC1(C2=CC=CC(=C2)OC)O.Cl>O.[OH-].[Na+]>CN(C)CC1CCCCC1(C2=CC=CC(=C2)OC)O | 3 |
[CH3:1][N:2]([CH3:49])[CH2:3][C:4]([N:6]1[C:15]2[C:10](=[CH:11][C:12]([CH3:48])=[C:13]([NH:16][C:17]3[N:18]=[C:19]([NH:36][C:37]4[CH:46]=[CH:45][CH:44]=[C:43]([F:47])[C:38]=4[C:39]([NH:41][CH3:42])=[O:40])[C:20]4[CH:25]=[CH:24][N:23](S(C5C=CC(C)=CC=5)(=O)=O)[C:21]=4[N:22]=3)[CH:14]=2)[CH2:9][CH2:8][CH2:7]1)=[O:5].[OH-]... | 1 |
[CH2:1]([O:8][C:9]([NH:11][CH:12]([CH2:20][NH:21][C:22]1[C:27]([O:28][CH3:29])=[C:26]([N:30]2[CH2:35][CH2:34][CH:33]([C:36]3[CH:45]=[CH:44][C:43]4[CH2:42][CH2:41][CH2:40][NH:39][C:38]=4[N:37]=3)[CH2:32][CH2:31]2)[N:25]=[C:24]([O:46][CH3:47])[N:23]=1)[C:13]([O:15]C(C)(C)C)=[O:14])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4]... | 1 |
CN.ClC=1C=C(C=CC1)C(=O)C=1C=NC=CC1Cl>>ClC=1C=C(C=CC1)C(=O)C=1C=NC=CC1NC | 5 |
C(C)S(=O)(=O)N1CCNCC1.BrC=1N=C2C(N(C=NC2=NC1)C)=O>COCCO>C(C)S(=O)(=O)N1CCN(CC1)C=1N=C2C(N(C=NC2=NC1)C)=O | 3 |
[Cl:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=[O:7])=[CH:4][C:3]=1[S:11]([CH3:14])(=[O:13])=[O:12].S(Cl)(Cl)=O.[CH3:19]O>>[Cl:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([O:8][CH3:19])=[O:7])=[CH:4][C:3]=1[S:11]([CH3:14])(=[O:12])=[O:13] | 1 |
N#CBr.C(C)(C)(C)C1=CC=C(C=C1)N(C(=O)[C@@H]1NCCC1)C(C(=O)N1CCOCC1)C=1C=NC=CC1>ClCCl.CCN(CC)CC>C(C)(C)(C)C1=CC=C(C=C1)N(C(=O)[C@@H]1N(CCC1)C#N)C(C(=O)N1CCOCC1)C=1C=NC=CC1 | 3 |
[C:1]([C:3]([C:22]#[N:23])([CH2:16][CH2:17][C:18]([F:21])([F:20])[F:19])[CH2:4][C@@H:5]1[CH2:10][CH2:9][CH2:8][C@H:7]([C:11](OCC)=[O:12])[CH2:6]1)#[N:2].[H-].C([Al+]CC(C)C)C(C)C.[Cl-].[Na+]>O1CCCC1.CCCCCC>[CH:11]([C@@H:7]1[CH2:8][CH2:9][CH2:10][C@H:5]([CH2:4][C:3]([CH2:16][CH2:17][C:18]([F:19])([F:20])[F:21])([C:1]#[N:... | 1 |
BrCC(=O)OC(C)C.FC1=C(C=C(C=C1C)C1=CC(=CC=C1)F)CNC=1C(=C(C=CC1C)O)C>>FC1=C(C=C(C=C1C)C1=CC(=CC=C1)F)CNC=1C(=C(OCC(=O)OC(C)C)C=CC1C)C | 5 |
CI.C1(CCCCC1)C1=CC=C(OC2=CC=C(C=C2)C2(COC2)O)C=C1>C1CCCO1.[H-].[Na+]>C1(CCCCC1)C1=CC=C(OC2=CC=C(C=C2)C2(COC2)OC)C=C1 | 3 |
C12C(OC(C2CC1)=O)=O.N[C@H](C(=O)N1[C@@H](C[C@H](C1)O)C(=O)N[C@@H](C)C1=CC=C(C=C1)C1=C(N=CS1)C)C(C)(C)C>ClCCl.C(C)(C)N(C(C)C)CC>C(#N)C1=CC=2N(N=C1)C(=CC2)C2=CC(=C(C=N2)C2=NN=C(S2)C21CCC(CC2)(CC1)NC(=O)[C@H]1[C@H](CC1)C(=O)N[C@H](C(=O)N1[C@@H](C[C@H](C1)O)C(N[C@@H](C)C1=CC=C(C=C1)C1=C(N=CS1)C)=O)C(C)(C)C)NC | 3 |
BrCCCC.N1CC(C1)OC1=C(C=C(C(=O)OC)C=C1F)F>CC#N.C(C)(C)N(C(C)C)CC>C(CCC)N1CC(C1)OC1=C(C=C(C(=O)OC)C=C1F)F | 3 |
FC1=CC=C(C=C1)[N+](=O)[O-].SC1=NC=CC=C1>N(C)(C)C=O.[H-].[Na+]>N1=C(C=CC=C1)SC1=CC=C(C=C1)[N+](=O)[O-] | 3 |
CS(=O)(=O)Cl.CN1N=NC=2C(=NC(=CC21)C2=CC(=C(C=C2)OCCC2CCNCC2)C(F)(F)F)C#N>CO[H].ClCCl.CCN(CC)CC>CN1N=NC=2C(=NC(=CC21)C2=CC(=C(C=C2)OCCC2CCN(CC2)S(=O)(=O)C)C(F)(F)F)C#N | 3 |
BrC=1C=CC=2OCCN(C2N1)C(=O)NC1=NC=C(C=C1)C>>C(=O)C=1C=CC=2OCCN(C2N1)C(=O)NC1=NC=C(C=C1)C | 5 |
CC1(OB(OC1(C)C)C=1C=NN(C1)CCO)C.BrC1=CC2=C(N=CC3=C2N(C(N(C3)C3=C(C(=CC(=C3)OC)OC)Cl)=O)C)N1>O.ClCCl.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.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]>ClC1=C(C=C(C=C1OC)OC)N1C(N(C2=C(C1)C=NC1=C2C=C(N1)C=1C=NN(C1)CCO)C)=O | 3 |
CN1N=C(C=2CCCCC12)C=1N=C2C(=NC1)N(C=C2C=O)COCC[Si](C)(C)C>O.O1CCOCC1.S(N)(O)(=O)=O.Cl(=O)[O-].[Na+].P(=O)(O)(O)[O-].[K+]>C(=O)(O)C1=CN(C2=NC=C(N=C21)C2=[N+](N(C=1CCCCC21)C)[O-])COCC[Si](C)(C)C | 3 |
[C:1]([O:4][C:5](=[O:7])[CH3:6])(=O)[CH3:2].OC1[C:18]2[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=2)[CH:12]([NH:19][C:20]([NH2:22])=[O:21])[CH2:11]C1>O>[C:5]([O:4][CH:1]1[C:18]2[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=2)[CH:12]([NH:19][C:20]([NH2:22])=[O:21])[CH2:11][CH2:2]1)(=[O:7])[CH3:6] | 1 |
C(C)(C)N1CCN(CC1)C1=C2CN(C(C2=C(C=C1)[N+](=O)[O-])=O)C>>NC=1C=CC(=C2CN(C(C12)=O)C)N1CCN(CC1)C(C)C | 5 |
[CH3:1][NH:2][CH2:3][CH2:4][CH2:5][O:6][C:7]1[CH:12]=[C:11]([N+:13]([O-:15])=[O:14])[CH:10]=[CH:9][C:8]=1[N:16]1[CH:20]=[N:19][C:18]([CH3:21])=[N:17]1.C(N(C(C)C)CC)(C)C.[Cl:31][C:32]1[N:33]=[C:34](Cl)[C:35]2[CH2:40][CH2:39][CH:38]([C:41]3[CH:46]=[CH:45][CH:44]=[CH:43][CH:42]=3)[C:36]=2[N:37]=1>C(#N)C>[Cl:31][C:32]1[N:3... | 1 |
CN1CCNCC1.ClC1=C(C=NC=C1)[N+](=O)[O-]>>CN1CCN(CC1)C1=C(C=NC=C1)[N+](=O)[O-] | 5 |
[C:1]([O:5][C:6](=[O:14])[NH:7][CH:8]1[CH2:12][O:11][NH:10][C:9]1=[O:13])([CH3:4])([CH3:3])[CH3:2].C(=O)([O-])[O-].[K+].[K+].[I-].[K+].Br[CH2:24][CH2:25][OH:26]>C(#N)C>[C:1]([O:5][C:6](=[O:14])[NH:7][C@@H:8]1[CH2:12][O:11][N:10]([CH2:24][CH2:25][OH:26])[C:9]1=[O:13])([CH3:4])([CH3:2])[CH3:3] | 1 |
[C:1]([C:5]1[C:6](=[O:27])[C:7]([C:23]([CH3:26])([CH3:25])[CH3:24])=[CH:8][C:9](=[N:11][C:12]2[CH:13]=[C:14]([CH:20]=[CH:21][CH:22]=2)[O:15][CH2:16][C:17]([OH:19])=[O:18])[CH:10]=1)([CH3:4])([CH3:3])[CH3:2].C(O)C>[Pd].C1C=CC=CC=1>[C:23]([C:7]1[CH:8]=[C:9]([CH:10]=[C:5]([C:1]([CH3:4])([CH3:3])[CH3:2])[C:6]=1[OH:27])[NH:... | 1 |
[C:1]([NH:4][CH2:5][C@H:6]1[O:13][C@H:10]([O:11]C)[CH2:9][CH2:8][C@@H:7]1[OH:14])(=[O:3])[CH3:2].C(=O)([O-])[O-]>Cl>[C:1]([NH:4][CH2:5][C@H:6]1[O:13][CH:10]([OH:11])[CH2:9][CH2:8][C@@H:7]1[OH:14])(=[O:3])[CH3:2] | 1 |
COC1=CC=C(CN(S(=O)(=O)C=2C(=C(C=CC2S(=O)(=O)[C@@H]2CN(CC2)C(=O)OC(C)(C)C)C2=CC=CC3=C2NC(=N3)C(=O)OCC)C=3N=NN(N3)CC3=CC=C(C=C3)OC)CC3=CC=C(C=C3)OC)C=C1>ClCCl.C(=O)(C(F)(F)F)O>COC1=CC=C(CN2N=C(N=N2)C2=C(C=CC(=C2S(NCC2=CC=C(C=C2)OC)(=O)=O)S(=O)(=O)[C@@H]2CNCC2)C2=CC=CC3=C2NC(=N3)C(=O)OCC)C=C1 | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][CH2:9][CH2:10][N:11]2[CH2:16][CH2:15][NH:14][CH2:13][CH2:12]2)=[CH:4][CH:3]=1.[Cl:17][CH2:18][CH2:19][S:20][S:21][CH2:22][CH2:23]Cl.[OH-].[K+]>CS(C)=O>[ClH:1].[ClH:17].[ClH:1].[ClH:1].[CH2:23]([N:14]1[CH2:13][CH2:12][N:11]([CH2:10][CH2:9][CH2:8][C:5]2[CH:6]=[CH:7][C:2]([Cl:1])=[CH... | 1 |
[CH2:1]1[O:10][C:9]2[CH:8]=[CH:7][C:5]([NH2:6])=[CH:4][C:3]=2[O:2]1.Cl[CH2:12][CH2:13][CH2:14][O:15][C:16]1[CH:25]=[CH:24][C:19]([C:20]([O:22][CH3:23])=[O:21])=[CH:18][CH:17]=1.C(=O)(O)[O-].[Na+]>C1(C)C=CC=CC=1>[CH2:1]1[O:10][C:9]2[CH:8]=[CH:7][C:5]([NH:6][CH2:12][CH2:13][CH2:14][O:15][C:16]3[CH:25]=[CH:24][C:19]([C:20... | 1 |
C(CCC)(=O)O.NC1=C(C=C(C=C1)N1C(C=C(C=C1)OCC1=CC=C(C=C1)F)=O)NC>N(C)(C)C=O.[Cl-].[Ca+2].[Cl-].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>FC1=CC=C(COC2=CC(N(C=C2)C=2C=CC3=C(N(C(=N3)CCC)C)C2)=O)C=C1 | 3 |
C(C1=CC=CC=C1)O.OC=1C(=C(C=CC1)OC(C1=CC=CC=C1)=O)[N+](=O)[O-]>>C(C1=CC=CC=C1)OC=1C(=C(C=CC1)OC(C1=CC=CC=C1)=O)[N+](=O)[O-] | 5 |
BrCC(=O)O.NC=1SC=C(N1)C1=CC=C(C=C1)NS(=O)(=O)C>CC#N.ClCCl.CCN(CC)CC.C(O)([O-])=O.[Na+]>BrCC(=O)NC=1SC=C(N1)C1=CC=C(C=C1)NS(=O)(=O)C | 3 |
C(C)(C)(C)C=1C=C(C(=C(C1)NC(OC1=CC=CC=C1)=O)OC)NS(=O)(=O)C.NC1=CC=C(C2=CC=CC=C12)OC1=NC(=NC=C1)NC=1C=C(C(=O)NCCN2CCOCC2)C=C(C1)OC>>C(C)(C)(C)C=1C=C(C(=C(C1)NC(NC1=CC=C(C2=CC=CC=C12)OC1=NC(=NC=C1)NC=1C=C(C(=O)NCCN2CCOCC2)C=C(C1)OC)=O)OC)NS(=O)(=O)C | 5 |
COC(=O)C1=CC=C(C(=O)NC2=CC=C(C(=O)N3CCCC4=CC=CC=C34)C=C2)C=C1>CO[H].[OH-].[Na+]>C(=O)(O)C1=CC=C(C(=O)NC2=CC=C(C(=O)N3CCCC4=CC=CC=C34)C=C2)C=C1 | 3 |
Cl[C:2]1[C:11]2[CH2:10][CH2:9][N:8]([C:12]([NH:14][C:15]3[CH:20]=[CH:19][C:18]([F:21])=[CH:17][CH:16]=3)=[O:13])[C@H:7]([C:22]3[CH:27]=[CH:26][C:25]([C:28]([F:31])([F:30])[F:29])=[CH:24][CH:23]=3)[C:6]=2[N:5]=[CH:4][CH:3]=1.[CH3:32]B(O)O.O1CCOCC1.C(=O)([O-])[O-].[K+].[K+]>O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)... | 2 |
C(N)(C)(C)C.[CH3:6][C@@H:7]([CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1)[C:8]([OH:10])=[O:9].C(=O)=O.C1(/C(=C\C2C=CC=CC=2)/C(O)=O)C=CC=CC=1>CO>[CH3:6][C@H:7]([CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1)[C:8]([OH:10])=[O:9] | 1 |
BrC=1C=C(C=2N(C1)C=C(N2)C)F.C(N)(=O)C1=CC=C(C2=C1N=C(O2)C)N2CCN(CC2)C(=O)OC(C)(C)C>[Cu]I.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].CN[C@H]1[C@@H](CCCC1)NC>FC=1C=2N(C=C(C1)NC(=O)C1=CC=C(C3=C1N=C(O3)C)N3CCN(CC3)C(=O)OC(C)(C)C)C=C(N2)C | 3 |
CI.BrC=1C=C2C=CC(=CC2=CC1)CO>N(C)(C)C=O.O.[H-].[Na+]>BrC1=CC2=CC=C(C=C2C=C1)COC | 3 |
Cl.C(C)(C)(C)OC(CN)=O.BrC=1C=C(C(=O)O)C=C(C1)S(=O)(=O)C1=CC(=CC=C1)Br>CC#N.C(=O)(C=1NC=CN1)C=1NC=CN1>BrC=1C=C(C(=O)NCC(=O)OC(C)(C)C)C=C(C1)S(=O)(=O)C1=CC(=CC=C1)Br | 3 |
[NH2:1][C:2]1[N:6]([C:7]2[C:12]([Cl:13])=[CH:11][C:10]([C:14]([F:17])([F:16])[F:15])=[CH:9][C:8]=2[Cl:18])[N:5]=[C:4]([C:19]#[N:20])[C:3]=1I.C(=O)([O-])O.[Na+].[N:27]1[CH:32]=[CH:31][CH:30]=[C:29](B(O)O)[CH:28]=1.CCOCC>C1(C)C=CC=CC=1.C(O)C.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=C... | 1 |
BrC=1C=C2CN(C(C2=CC1)C(NC1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)O)=O)C(=O)OC(C)(C)C>CO[H].ClCCl.C(=O)(C(F)(F)F)O>BrC=1C=C2CNC(C2=CC1)C(=O)NC1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)O | 3 |
FC=1C=C(C=CC1)CC[C@@H]1NCCNC1.C(C)(C)C1=CC2=C(NC3=C(N=C2N)C=CC=C3)C=C1>C1(=CC=CC=C1)C.CS(=O)C>N.FC=1C=C(C=CC1)CC[C@H]1CN(CCN1)C=1C2=C(NC3=C(N1)C=CC=C3)C=CC(=C2)C(C)C | 3 |
[CH3:1][N:2]1[CH2:7][CH2:6][C:5]2[O:8][C:9]3[C:14]([N+:15]([O-])=O)=[CH:13][CH:12]=[CH:11][C:10]=3[C:4]=2[CH2:3]1.C(N(CC)CC)C.S1C=CC=C1>C1COCC1.[Pd]>[NH2:15][C:14]1[C:9]2[O:8][C:5]3[CH2:6][CH2:7][N:2]([CH3:1])[CH2:3][C:4]=3[C:10]=2[CH:11]=[CH:12][CH:13]=1 | 1 |
C[Si](C)(C)CCOC[N:7](COCC[Si](C)(C)C)[C:8]1[N:13]2[N:14]=[CH:15][C:16]([C:17]3[CH:18]=[N:19][C:20]4[C:25]([CH:26]=3)=[CH:24][CH:23]=[CH:22][CH:21]=4)=[C:12]2[N:11]=[C:10]([CH2:27][N:28]([CH:36]2[CH2:41][CH2:40][O:39][CH2:38][CH2:37]2)[C:29](=[O:35])[O:30][C:31]([CH3:34])([CH3:33])[CH3:32])[C:9]=1[C:42]([O:44]CC)=[CH2:4... | 1 |
C1(=CC=CC=C1)CCCCCOCC1=CC(=NO1)C(=O)OCC>O.CCO[H].[OH-].[Na+]>C1(=CC=CC=C1)CCCCCOCC1=CC(=NO1)C(=O)O | 3 |
[CH2:1]([NH:8][C:9](=[O:16])[NH:10][O:11][CH2:12][C:13]([OH:15])=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[NH2:17][C@@H:18]([CH2:41][C:42]1[CH:47]=[CH:46][C:45]([O:48][C:49]([CH3:52])([CH3:51])[CH3:50])=[CH:44][CH:43]=1)[C:19]([N:21]([CH2:31][C:32]1[C:33]2[CH:40]=[CH:39][CH:38]=[CH:37][C:34]=2[S:35][CH:36]=1)[C@@H:22... | 1 |
COC(C1=CN=C(C=C1Cl)Cl)=O>CC#N.CNC>ClC1=NC=C(C(=O)OC)C(=C1)N(C)C | 3 |
[H-].[Na+].[CH2:3]([O:5][C:6](=[O:16])[CH2:7]P(OCC)(OCC)=O)[CH3:4].[CH:17]1([CH:20]=O)[CH2:19][CH2:18]1>C1COCC1>[CH:17]1(/[CH:20]=[CH:7]/[C:6]([O:5][CH2:3][CH3:4])=[O:16])[CH2:19][CH2:18]1 | 1 |
[CH2:1]([OH:77])[C@H:2]1[O:7][C@@H:6]2[O:8][C@H:9]3[C@H:14]([OH:15])[C@@H:13]([OH:16])[C@@H:12]([O:17][C@H:18]4[C@H:23]([OH:24])[C@@H:22]([OH:25])[C@@H:21]([O:26][C@H:27]5[C@H:32]([OH:33])[C@@H:31]([OH:34])[C@@H:30]([O:35][C@H:36]6[C@H:41]([OH:42])[C@@H:40]([OH:43])[C@@H:39]([O:44][C@H:45]7[C@H:50]([OH:51])[C@@H:49]([O... | 1 |
COC1=CC=C(C=C1)C=CC(=O)C1=NC=CC=C1.S(=O)(=O)(O)O.NC=1C=NN(C1O)CC>>C(C)(=O)[O-].C(C)N1N=CC(=C1O)\N=C\1/C=C([N+]2=CC=CC=C12)C1=CC=C(C=C1)OC | 5 |
C(OC(=O)[NH:7][C@H:8]([C:10]1[CH:15]=[CH:14][C:13]([F:16])=[CH:12][N:11]=1)[CH3:9])(C)(C)C.[ClH:18].O1CCOCC1>ClCCl>[ClH:18].[F:16][C:13]1[CH:14]=[CH:15][C:10]([C@@H:8]([NH2:7])[CH3:9])=[N:11][CH:12]=1 | 1 |
ClC1=C(C=C(C(=C1)F)[N+](=O)[O-])C.Cl.Cl.C(C)O[C@@H]1CC[C@H](CC1)N1CCC(CC1)N>>ClC=1C(=CC(=C(C1)NC1CCN(CC1)[C@@H]1CC[C@H](CC1)OCC)[N+](=O)[O-])C | 5 |
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