smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(N(CC)CC)C.Cl.[CH3:9][C@@:10]12[C:17]([CH3:19])([CH3:18])[CH:14]([CH2:15][CH2:16]1)[CH2:13][NH:12][CH2:11]2.CCN=C=NCCCN(C)C.[C:31]12([C:41](O)=[O:42])[CH2:40][CH:35]3[CH2:36][CH:37]([CH2:39][CH:33]([CH2:34]3)[CH2:32]1)[CH2:38]2>C(Cl)Cl>[C:31]12([C:41]([N:12]3[CH2:13][CH:14]4[C:17]([CH3:19])([CH3:18])[C@:10]([CH3:9])([... | 1 |
NC=1C(=C(C(=C(C(=O)O)C1I)I)C(=O)NC(CO)(CO)CO)I>O.S(O)(O)(=O)=O.Cl.C(C)(=O)O>NC=1C(=C(C(=C(C(=O)O)C1I)I)C(=O)NC(COC(C)=O)(COC(C)=O)COC(C)=O)I | 3 |
ClC1=C2C(NC=N1)=NC=C2.ClCCN1CCOCC1>N(C)(C)C=O.[H-].[Na+].[Cl-].[NH4+]>C(C)OC(CCN1C=CC2=C1N=CN=C2Cl)=O | 3 |
Cl.C([N:9]1[CH2:14][CH2:13][CH:12]([N:15]([CH2:40][CH2:41][NH:42][CH2:43][C:44]([OH:47])([CH3:46])[CH3:45])[S:16]([C:19]2[CH:24]=[CH:23][C:22]([NH:25][C:26]3[N:31]=[C:30]([NH:32][C:33]4[CH:38]=[CH:37][C:36]([F:39])=[CH:35][CH:34]=4)[CH:29]=[CH:28][N:27]=3)=[CH:21][CH:20]=2)(=[O:18])=[O:17])[CH2:11][CH2:10]1)C1C=CC=CC=1... | 2 |
C(C)(=O)NC1=C(C=C(C=2OC3=C(C21)CCCC3)C(=O)OC)Cl>[Pd]>C(C)(=O)NC1=C(C=C(C=2OC3=C(C21)C=CC=C3)C(=O)OC)Cl | 3 |
C1NCCC2=CC=C(C=C12)C(=O)O>>C(C)(=O)N1CC2=CC(=CC=C2CC1)C(=O)O | 5 |
NC1=CC(=C(C=C1)C(F)(F)F)F>C(C)(=O)O.IN1C(CCC1=O)=O>FC=1C(=CC(=C(N)C1)I)C(F)(F)F | 3 |
S1C(=CC=C1)C(=O)O.COC([C@H](CNC(=O)OC(C)(C)C)NC(=O)C=1C(=NC(=NC1C)NC\C=C\C1=CC(=CC=C1)O)C)=O>>COC([C@H](CNC(=O)C=1SC=CC1)NC(=O)C=1C(=NC(=NC1C)NC\C=C\C1=CC(=CC=C1)O)C)=O | 5 |
ClC1=C(C(=C(C(=O)O)C=C1)F)[N+](=O)[O-]>>ClC1=C(C(=C(C(=O)Cl)C=C1)F)[N+](=O)[O-] | 5 |
C#CCCCCCC.IC1=C(N)C=CC=C1>[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>C(#CCCCCCC)C1=C(N)C=CC=C1 | 3 |
N1=CC=CC=2CCC3=C(OC21)C=CC(=C3)C(C(=O)O)C>CCO[H].Cl.C(O)([O-])=O.[Na+]>N1=CC=CC=2CCC3=C(OC21)C=CC(=C3)C(C(=O)OCC)C | 3 |
CNC(=O)NC=1C=CC2=C(C(CO2)=O)C1.C12CN(CC(CC1)O2)C2=C1C(=NC=C2)N(C=C1C=O)C>CCO[H].Cl>C12CN(CC(CC1)O2)C2=C1C(=NC=C2)N(C=C1\C=C\1/OC2=C(C1=O)C=C(C=C2)NC(=O)NC)C | 3 |
CN(C(=O)Cl)C.N1N=NN=C1C1=NC=CC(=C1)C1=NN=NN1>N(C)(C)C=O.CO[H].CCN(CC)CC>CN(C(=O)N1N=C(N=N1)C1=NC=CC(=C1)C=1N=NN(N1)C(N(C)C)=O)C | 3 |
[OH:1][CH2:2][C@@H:3]([NH:18][C:19](=[O:25])[O:20][C:21]([CH3:24])([CH3:23])[CH3:22])[C@H:4]([C:8]1[CH:13]=[CH:12][C:11]([C:14]([F:17])([F:16])[F:15])=[CH:10][CH:9]=1)/[CH:5]=[CH:6]/[CH3:7]>CO.[Pd]>[OH:1][CH2:2][C@@H:3]([NH:18][C:19](=[O:25])[O:20][C:21]([CH3:24])([CH3:23])[CH3:22])[C@H:4]([C:8]1[CH:13]=[CH:12][C:11]([... | 1 |
BrCC#C.OC1CC(C1)N(C(OC(C)(C)C)=O)C>C1CCCO1.[H-].[Na+].[I-].C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-].[NH4+]>CN(C(OC(C)(C)C)=O)C1CC(C1)OCC#C | 3 |
O=C1CNCC2N1CCCC1=C2C=CC=C1.C1(CCCCC1)C(=S)SC>N(C)(C)C=O.O>C1(CCCCC1)C(=S)N1CC2N(CCCC3=C2C=CC=C3)C(C1)=O | 3 |
[C:1]([C:3]1[CH:4]=[C:5](O)[CH:6]=[CH:7][CH:8]=1)#[N:2].C(N(CC)CC)C.FC(F)(F)C(OC(=O)C(F)(F)F)=O.[NH:30]1[CH2:35][CH2:34][O:33][CH2:32][CH2:31]1>C(Cl)Cl.C(#N)C>[O:33]1[CH2:34][CH2:35][N:30]([C:5]2[CH:4]=[C:3]([CH:8]=[CH:7][CH:6]=2)[C:1]#[N:2])[CH2:31][CH2:32]1 | 1 |
ClC1=C(C=C(C=C1)C(C=CN(C)C)=O)CNC(OC)=O>>ClC1=C(C=C(C=C1)C1=NNC=C1)CNC(OC)=O | 5 |
C(C)OC(C(C(C(C)(C)C)=O)=CN(C)C)=O>C(C)(=O)O.NC(=O)N>CC(C)(C)C1=NC(=NC=C1C(=O)OCC)O | 3 |
ClC1=NC=CC(=N1)C(F)(F)F.Cl.C(C1=CC=CC=C1)OC(NC1(CCNCC1)C)=O>>C(C1=CC=CC=C1)OC(NC1(CCN(CC1)C1=NC=CC(=N1)C(F)(F)F)C)=O | 5 |
CC1=CC=C2C=CC=[N+](C2=C1)[O-]>>ClC1=NC2=CC(=CC=C2C=C1)C | 5 |
Br[C:2]1[C:3](=[O:21])[N:4]([C:9]2[CH:10]=[C:11]([CH:16]=[CH:17][C:18]=2[CH2:19][CH3:20])[C:12]([O:14][CH3:15])=[O:13])[CH:5]=[C:6]([Br:8])[N:7]=1.[CH3:22][C:23]([CH3:39])([C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][C:26]=1[O:31][CH2:32][C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=1)[NH2:24]>>[CH2:32]([O:31][C:26]1[CH:27]=[C... | 1 |
FC=1C=C2C(=C(C(C3(CCOCC3)C2=CC1F)=O)C(=O)NCC(=O)OC(C)(C)C)O>>FC=1C=C2C(=C(C(C3(CCOCC3)C2=CC1F)=O)C(=O)NCC(=O)O)O | 5 |
[CH3:1][S:2](Cl)(=[O:4])=[O:3].[NH2:6][CH2:7][CH2:8][O:9][C:10]1[N:15]=[C:14]([C:16]([NH:18][O:19][CH3:20])=[O:17])[CH:13]=[C:12]([N:21]2[CH2:26][CH2:25][CH:24]([NH:27][C:28]([C:30]3[NH:31][C:32]([CH3:37])=[C:33]([Cl:36])[C:34]=3[Cl:35])=[O:29])[CH2:23][CH2:22]2)[N:11]=1>CN(C=O)C>[Cl:35][C:34]1[C:33]([Cl:36])=[C:32]([C... | 1 |
[ClH:1].[CH3:2][N:3]1[CH2:7][CH2:6][CH2:5][C@@H:4]1[CH2:8][O:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=1[CH2:16][CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1.CO>O1CCOCC1>[ClH:1].[CH3:2][N:3]1[CH2:7][CH2:6][CH2:5][C@@H:4]1[CH2:8][O:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=1[CH2:16][CH2:17][C:18]1[CH:23... | 1 |
COC=1C(C(=C(C(C1OC)=O)CC=1C=CC(=C(C(=O)O)C1)C1=CC=CC=C1)C)=O>>COC=1C(C(=C(C(C1OC)=O)CC=1C=CC(=C(C(=O)N2CCCCC2)C1)C1=CC=CC=C1)C)=O | 5 |
[CH:1]1([NH2:7])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[N:8]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][C:16]=2[S:18]([NH:21][C:22]2[CH:30]=[CH:29][CH:28]=[CH:27][C:23]=2[C:24](Cl)=[O:25])(=[O:20])=[O:19])[CH:11]=[CH:10][CH:9]=1>>[CH:1]1([NH:7][C:24](=[O:25])[C:23]2[CH:27]=[CH:28][CH:29]=[CH:30][C:22]=2[NH:21][S:18]([C:16]2[C... | 1 |
C[O:2][C:3](=[O:33])[CH2:4][CH:5]1[C:9]2=[C:10]([S:25][C:26]3[CH:31]=[CH:30][C:29]([Cl:32])=[CH:28][CH:27]=3)[C:11]3[C:12]([S:21]([CH3:24])(=[O:23])=[O:22])=[CH:13][C:14]([O:17][CH:18]([CH3:20])[CH3:19])=[CH:15][C:16]=3[N:8]2[CH2:7][CH2:6]1.[Li+].[OH-].CC(O)=O>C1COCC1.CO>[Cl:32][C:29]1[CH:30]=[CH:31][C:26]([S:25][C:10]... | 1 |
COC(COC1=C(C=C(C=C1)F)F)=O.O[C@@H](CNC1=NC(=NC=C1C=O)SC)C>>FC1=C(OC2=CC3=C(N=C(N=C3)SC)N(C2=O)C[C@@H](C)O)C=CC(=C1)F | 5 |
[Br-].C[Mg+].BrC1=CC=C(C=C1)C(C(F)(F)F)=O>>BrC1=CC=C(C=C1)C(C(F)(F)F)(C)O | 5 |
CC1(CCNCC1)C.BrC=1C(=C(C(=NC1C)C)C(C(=O)OCC)=O)Cl>>BrC=1C(=C(C(=NC1C)C)C(C(=O)OCC)=O)N1CCC(CC1)(C)C | 5 |
[C:1]1([CH2:7][CH2:8][CH2:9][CH2:10]O)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1C(=O)N([Br:38])C(=O)C1>C(Cl)Cl>[C:1]1([CH2:7][CH2:8][CH2:9][CH2:10][Br:38])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1 | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.BrCCO.FC(CN)(F)F>CCN(CC)CC.CCO[H]>OCCN(C(OC(C)(C)C)=O)CC(F)(F)F | 3 |
COC(=O)C1(CCCCC1)NC(=O)C1=CC=C(C=C1)N1CCN(CC1)CCC>>Cl.COC(=O)C1(CCCCC1)NC(=O)C1=CC=C(C=C1)N1CCN(CC1)CCC | 5 |
[Si](C)(C)(C(C)(C)C)O[C@@H]1C[C@]2(C(O[C@@H]([C@@H]1O)C2)=O)O>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>[Si](C)(C)(C(C)(C)C)O[C@@H]1C[C@]2(C(O[C@@H](C1=O)C2)=O)O | 3 |
ClC1=C(C=CC(=C1Cl)OC)S(=O)(=O)Cl>S(O)(O)(=O)=O.ClCCl.[Zn]>ClC1=C(C=CC(=C1Cl)OC)S | 3 |
[OH:1][CH:2]([C:13]1[CH:18]=[CH:17][CH:16]=[C:15]([O:19][CH3:20])[CH:14]=1)[C:3]([C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([O:11][CH3:12])[CH:6]=1)=[O:4]>CC(O)=O.CC([O-])=O.CC([O-])=O.[Cu+2].O>[CH3:20][O:19][C:15]1[CH:14]=[C:13]([C:2](=[O:1])[C:3]([C:5]2[CH:10]=[CH:9][CH:8]=[C:7]([O:11][CH3:12])[CH:6]=2)=[O:4])[CH:18]=[CH:17][C... | 1 |
C(OC([N:8]1[C:21]2[C:13](=[CH:14][C:15]3[CH2:16][O:17][CH2:18][C:19]=3[CH:20]=2)[C@@H:12]([N:22]([CH2:41][C:42]2[CH:47]=[C:46]([C:48]([F:51])([F:50])[F:49])[CH:45]=[C:44]([C:52]([F:55])([F:54])[F:53])[CH:43]=2)[C:23]2[N:24]=[N:25][N:26]([CH2:28][CH2:29][N:30]3[C:38](=[O:39])[C:37]4[C:32](=[CH:33][CH:34]=[CH:35][CH:36]=... | 1 |
FC=1C=C(C=CC1)CCC=1C(=NC=CC1)C#N.CN1C(CCCC1)[Mg]Cl>C1CCCO1>CN1CCC(CC1)C(=O)C1=NC=CC=C1CCC1=CC(=CC=C1)F | 3 |
NC=1SC(=NN1)C(F)(F)F.CC(C)(C)OC(=O)N1[C@@H](CC1)C(=O)N[C@H](/C=C/C(=O)O)CC(C)C>>CC(C[C@@H](\C=C\C(NC=1SC(=NN1)C(F)(F)F)=O)NC(=O)[C@H]1N(CC1)C(=O)OC(C)(C)C)C | 5 |
[CH2:1]([N:8]1[CH2:12][CH:11]=[CH:10][CH2:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.O.O.C1(C)C=C(C)C=C(C)C=1S(O)(=O)=[O:24].O.C1C=C(Cl)C=C(C(OO)=O)C=1>CC(C)=O>[CH2:1]([N:8]1[CH2:12][CH:11]2[O:24][CH:10]2[CH2:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
CS(=O)(=O)Cl.OC(=O)C(F)(F)F.ClC1=C(C=CC(=C1)C(F)(F)F)OC1CCNCC1>>ClC1=C(C=CC(=C1)C(F)(F)F)OC1CCN(CC1)S(=O)(=O)C | 5 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.NC=1C=C(C#N)C=CC1C=1C(=NC=C(C1)Cl)NCC>ClCCl.CCN(CC)CC>ClC1=CC=2C3=C(NC(N(C2N=C1)CC)=O)C=C(C=C3)C#N | 3 |
[CH2:1]([C:3]1[CH:8]=[CH:7][CH:6]=[C:5]([CH2:9][CH3:10])[C:4]=1[NH:11][C:12]([C:14]1[CH:18]=[C:17]([C:19]2[CH:24]=[CH:23][N:22]=[C:21]([NH:25][C:26]3[CH:31]=[CH:30][C:29]([C:32](=[O:44])[NH:33][C:34]4[C:39]([CH2:40][CH3:41])=[CH:38][CH:37]=[CH:36][C:35]=4[CH2:42][CH3:43])=[CH:28][C:27]=3[CH3:45])[N:20]=2)[N:16]([CH3:46... | 1 |
[F:1][C:2]1[CH:3]=[C:4]([N:9]2[CH2:13][C@@H:12]([CH2:14][N:15]3C(=O)C4C(=CC=CC=4)C3=O)[O:11][C:10]2=[O:26])[CH:5]=[CH:6][C:7]=1[I:8].O.NN>C(O)C>[NH2:15][CH2:14][C@@H:12]1[O:11][C:10](=[O:26])[N:9]([C:4]2[CH:5]=[CH:6][C:7]([I:8])=[C:2]([F:1])[CH:3]=2)[CH2:13]1 | 1 |
Cl.[Cl:2][C:3]1[C:4]([CH2:14]Cl)=[N:5][CH:6]=[CH:7][C:8]=1[N:9]([CH2:11][CH2:12][Cl:13])[CH3:10].[C:16]([O-:19])(=[O:18])[CH3:17].[K+]>C(O)(=O)C>[C:16]([O:19][CH2:14][C:4]1[C:3]([Cl:2])=[C:8]([N:9]([CH2:11][CH2:12][Cl:13])[CH3:10])[CH:7]=[CH:6][N:5]=1)(=[O:18])[CH3:17] | 1 |
[NH:1]1[CH:5]=[CH:4][CH:3]=[N:2]1.[CH2:6]([O:13][C:14]1[CH:19]=[CH:18][C:17](I)=[C:16]([F:21])[C:15]=1[F:22])[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1.N1C=CC=CC=1C=NO.C([O-])([O-])=O.[Cs+].[Cs+]>C(#N)CC.[Cu-]=O>[CH2:6]([O:13][C:14]1[CH:19]=[CH:18][C:17]([N:1]2[CH:5]=[CH:4][CH:3]=[N:2]2)=[C:16]([F:21])[C:15]=1[F:22])[... | 2 |
Cl[C:2]1[N:3]=[N:4][C:5]([C:8]#[C:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)=[CH:6][CH:7]=1.[I-:16].[Na+].C(O)(=O)C.S(=O)(=O)(O)O>C(#N)C.C(OCC)(=O)C.O>[I:16][C:2]1[N:3]=[N:4][C:5]([C:8]#[C:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)=[CH:6][CH:7]=1 | 1 |
[C@H:1]1([OH:8])[CH2:6][CH2:5][C@@H:4]([OH:7])[CH2:3][CH2:2]1.[C:9]([Si:13](Cl)([CH3:15])[CH3:14])([CH3:12])([CH3:11])[CH3:10].C(N(CC)CC)C>CN(C)C=O.CN(C)C1C=CN=CC=1.C(OCC)(=O)C>[Si:13]([O:7][C@@H:4]1[CH2:5][CH2:6][C@H:1]([OH:8])[CH2:2][CH2:3]1)([C:9]([CH3:12])([CH3:11])[CH3:10])([CH3:15])[CH3:14] | 2 |
C(C)(=O)C=1C=NC=CC1>[Na+].[BH4-].CCO[H]>N1=CC(=CC=C1)C(C)O | 3 |
BrC=1C(=CC(=C(C1)S(=O)(=O)N1C2=C(CCCC1)C=CC=C2)OC)Cl>ClCCl.B(Br)(Br)Br>BrC1=CC(=C(C=C1Cl)O)S(=O)(=O)N1C2=C(CCCC1)C=CC=C2 | 3 |
[Si](C)(C)(C(C)(C)C)ON=C1CCC2=CC(=CC=C12)NC1=C(SC2=CN=CC=C21)C2=CC=C(C=C2)OC>>COC1=CC=C(C=C1)C1=C(C=2C(=CN=CC2)S1)NC=1C=C2CCC(C2=CC1)=NO | 5 |
[S:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[CH:6]([CH3:9])[CH:7]=O.[Cl:10][C:11]1[C:18]([C:19]([F:22])([F:21])[F:20])=[CH:17][CH:16]=[CH:15][C:12]=1[CH2:13][NH2:14].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].O>ClCCl.CCCCCC>[Cl:10][C:11]1[C:18]([C:19]([F:20])([F:21])[F:22])=[CH:17][CH:16]=[CH:15][C:12]=1[CH2:13][NH:14][CH2:7][CH:6]([C:2... | 1 |
FC(C(C)(C)N1C=C(C=2C1=NC=CC2)C#N)(F)F>O.CO[H].[OH-].[K+]>FC(C(C)(C)N1C=C(C=2C1=NC=CC2)C(=O)O)(F)F | 3 |
[F:1][C:2]1[CH:3]=[C:4]([NH:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)[C:5]([NH2:8])=[CH:6][CH:7]=1.[C:16]([O:20][C:21]([NH:23][C@@H:24]([CH2:28][O:29][CH3:30])[C:25](O)=[O:26])=[O:22])([CH3:19])([CH3:18])[CH3:17].C1C=NC2N(O)N=NC=2C=1.CN1CCOCC1.Cl.CN(C)CCCN=C=NCC>C(Cl)Cl>[C:16]([O:20][C:21](=[O:22])[NH:23][C@H:2... | 1 |
[NH2:1][C:2]1[C:3]([NH:8][C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=2[C:15]([C:17]2[S:18][CH:19]=[CH:20][CH:21]=2)=O)=[N:4][CH:5]=[CH:6][CH:7]=1>C1(C)C=CC(S(O)(=O)=O)=CC=1>[S:18]1[CH:19]=[CH:20][CH:21]=[C:17]1[C:15]1[C:10]2[CH:11]=[CH:12][CH:13]=[CH:14][C:9]=2[NH:8][C:3]2[N:4]=[CH:5][CH:6]=[CH:7][C:2]=2[N:1]=1 | 1 |
[CH:1]1[CH:6]=[C:5]([C:7]([C:9]([C:11]2[N:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)=O)=O)[N:4]=[CH:3][CH:2]=1.[CH3:17][C:18]1[CH:30]=[CH:29][C:21]2[N:22]=[C:23]([NH:25][C:26]([NH2:28])=[NH:27])[NH:24][C:20]=2[CH:19]=1.[OH-].[Na+]>CO.O>[CH3:17][C:18]1[CH:30]=[CH:29][C:21]2[N:22]=[C:23]([N:25]=[C:26]3[NH:28][C:7]4([C:5]5[CH:6... | 1 |
ClC1=C(CCNC(=O)C2=CC=C(OC3=C(C=C(C=C3)CC(=O)OC(C)(C)C)C#N)C=C2)C(=CC=C1)Cl>ClCCl.C(=O)(C(F)(F)F)O>C(#N)C=1C=C(C=CC1OC1=CC=C(C=C1)C(NCCC1=C(C=CC=C1Cl)Cl)=O)CC(=O)O | 3 |
[F:1][C:2]1[CH:3]=[N:4][C:5]2[C:10]([C:11]=1[CH:12]([OH:15])[CH2:13][OH:14])=[N:9][C:8]([O:16][CH3:17])=[CH:7][CH:6]=2.C(N(CC)CC)C.[S:25](Cl)([C:28]1[CH:34]=[CH:33][C:31]([CH3:32])=[CH:30][CH:29]=1)(=[O:27])=[O:26]>ClCCl.O.C(=O)(O)[O-].[Na+].C([Sn](=O)CCCC)CCC>[CH3:32][C:31]1[CH:33]=[CH:34][C:28]([S:25]([O:14][CH2:13][... | 1 |
Cl.[CH3:2][N:3]1[CH2:8][CH2:7][O:6][CH2:5][CH:4]1[C:9]([OH:11])=O.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CCN(C(C)C)C(C)C.Cl.[NH2:46][CH2:47][C:48]1[CH:49]=[C:50]([CH2:54][N:55]2[C:63]3[C:58](=[C:59]([O:64][CH3:65])[CH:60]=[CH:61][CH:62]=3)[C:57]([NH:66][S:67]([C:70]3[S:71][C:72]([Cl:75])=[CH:73][CH:74]=... | 1 |
BrC1=CC=C(C=C1)C1(CC1)CC(=O)O>S(O)(O)(=O)=O.CCO[H]>C(C)OC(CC1(CC1)C1=CC=C(C=C1)Br)=O | 3 |
Cl.CONC.C(C1=CC=CC=C1)(=O)N1CC(N(CC1)S(=O)(=O)C1=CC=C(S1)C(=O)O)C>ClCCl.C(C)(C)N(C(C)C)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1C=CC=C2)O[P+](N(C)C)(N(C)C)N(C)C>CON(C(=O)C=1SC(=CC1)S(=O)(=O)N1C(CN(CC1)C(C1=CC=CC=C1)=O)C)C | 3 |
C(C)(C)(C)OC(=O)N1CCC(CC1)C=1C=NC=CC1OC>Cl.C(C)(=O)OCC>COC1=C(C=NC=C1)C1CCNCC1 | 3 |
ClC1=CC(=NC=C1)NC1=NC(=NC=C1)C.C(C)(C)(C)OC=1C=C(C=C(C1)B1OC(C(O1)(C)C)(C)C)N1C(CCCC1)C(F)(F)F>O.CO[H].ClCCl.C(=O)(C(F)(F)F)O.C([O-])([O-])=O.[K+].[K+].C(C)(=O)OCC.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]>CC1=NC=CC(=N1)NC1=NC=CC(=C1)C1=CC(NC(=C1)N1C(CCCC1)... | 3 |
C(=O)(OC(C)(C)C)NCCN.C(C)OC=1C(C(C1NC=1C=NN(C1NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C)=O)=O>CCN(CC)CC.CCO[H]>CN1N=CC(=C1NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)NC1=C(C(C1=O)=O)NCCNC(OC(C)(C)C)=O | 3 |
OC(C)(C)C=1SC2=C(N1)C(=C(C=C2)C2=CC=CC=C2)NC(C)=O>O.Cl.C([O-])([O-])=O.[K+].[K+].O1CCOCC1>NC1=C(C=CC2=C1N=C(S2)C(C)(C)O)C2=CC=CC=C2 | 3 |
[Cl:1][C:2]1[C:16]([Cl:17])=[CH:15][C:5]2[NH:6][C:7]([C:9](=[O:14])[C:10]([F:13])([F:12])[F:11])=[N:8][C:4]=2[CH:3]=1.Cl[CH2:19][CH:20]([OH:23])[CH2:21][OH:22].C(=O)([O-])[O-].[K+].[K+]>CN(C=O)C.C(OCC)(=O)C>[Cl:17][C:16]1[C:2]([Cl:1])=[CH:3][C:4]2[NH:8][C:7]([C:9]3([C:10]([F:13])([F:11])[F:12])[O:23][CH:20]([CH2:21][OH... | 1 |
BrC=1C=C(C=CC1F)C(C)=O>C(C)(C)O.C([O-])([O-])=O.[Na+].[Na+]>BrC=1C=C(C=CC1F)C(C)O | 3 |
IC=1C=C(C=CC1)CC(=O)O.C(C)(C)(C)OC(=O)N1C(C2=C(CC1)N(C(=C2)C2=NC(=NC=C2C#C)N)C)=O>>C(C)(C)(C)OC(=O)N1C(C2=C(CC1)N(C(=C2)C2=NC(=NC=C2C#CC2=CC(=CC=C2)CC(=O)O)N)C)=O | 5 |
Cl[C:2]([O:4][C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=1)=[O:3].[Cl:11][C:12]1[CH:13]=[C:14]([CH:16]=[CH:17][C:18]=1[C:19]([F:22])([F:21])[F:20])[NH2:15].N1C=CC=CC=1>C1COCC1.C(OCC)(=O)C.Cl>[Cl:11][C:12]1[CH:13]=[C:14]([NH:15][C:2](=[O:3])[O:4][C:5]2[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=2)[CH:16]=[CH:17][C:18]=1[C:19]([F:21])... | 1 |
[F:1][C:2]1[CH:3]=[C:4](/[CH:8]=[CH:9]/[C:10]2[CH:15]=[CH:14][C:13]([NH2:16])=[CH:12][CH:11]=2)[CH:5]=[CH:6][CH:7]=1.[C:17]([OH:25])(=[O:24])[C:18]([CH2:20][C:21](O)=[O:22])=[CH2:19]>>[F:1][C:2]1[CH:3]=[C:4](/[CH:8]=[CH:9]/[C:10]2[CH:11]=[CH:12][C:13]([N:16]3[C:21](=[O:22])[CH2:20][CH:18]([C:17]([OH:25])=[O:24])[CH2:19... | 1 |
BrC1=C(C=C2C(=NC=NC2=C1)Cl)Cl>O1CCOCC1.C(C)(C)N(C(C)C)CC.C(=O)(OC(C)(C)C)N1CCNCC1>BrC1=C(C=C2C(=NC=NC2=C1)N1CCN(CC1)C(=O)OC(C)(C)C)Cl | 4 |
C12N(C3C=NC4C(=CC=CC=4)N=3)CC1CCNC2.[CH:19]12[CH2:25][NH:24][CH:23]1[CH2:22][N:21]([C:26]([C:28]1[C:37]3[C:32](=[CH:33][CH:34]=[CH:35][CH:36]=3)[CH:31]=[CH:30][C:29]=1[O:38][CH2:39][CH3:40])=[O:27])[CH2:20]2.Cl[C:42]1[N:47]=[C:46]([O:48][CH3:49])[CH:45]=[C:44]([O:50][CH3:51])[N:43]=1>>[CH3:51][O:50][C:44]1[CH:45]=[C:46... | 1 |
COC1=NC(=NC(=N1)OC)C1C(NC2=C(C=CC=C12)F)=O>ClCCl.Cl.CN1C=NC=C1.FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>COC1=NC(=NC(=N1)OC)C1C(N(C2=C(C=CC=C12)F)S(=O)(=O)C(F)(F)F)=O | 3 |
Br[C:2]1[CH:11]=[CH:10][C:9]2[N:8]=[CH:7][C:6]3[N:12]([CH3:25])[C:13](=[O:24])[N:14]([C:15]4[C:16]([CH3:23])=[N:17][N:18]([CH:20]([CH3:22])[CH3:21])[CH:19]=4)[C:5]=3[C:4]=2[CH:3]=1.[CH3:26][O:27][CH2:28][C:29]1[C:30]([NH2:44])=[N:31][CH:32]=[C:33](B2OC(C)(C)C(C)(C)O2)[CH:34]=1>>[NH2:44][C:30]1[N:31]=[CH:32][C:33]([C:2]... | 1 |
BrC1=CC(=C(C=C1)OC)[N+](=O)[O-].Cl.CNCC1CCOCC1>>COC1=C(C=C(C=C1)N(CC1CCOCC1)C)[N+](=O)[O-] | 5 |
C(C)(C)(C)OC(=O)N1CCN(CC1)C1=C(C=C(C=C1)C(=O)C1CCCC1)F>>C1(CCCC1)C(=O)C1=CC(=C(C=C1)N1CCN(CC1)C(C(=O)N(CC)CC)C1=CC=CC=C1)F | 5 |
[Cl:1][C:2]1[CH:3]=[N:4][CH:5]=[C:6]([CH:11]=1)[C:7](Cl)=[N:8][OH:9].[C:12]([C:14]1[CH:19]=[CH:18][C:17]([F:20])=[C:16]([F:21])[CH:15]=1)#[CH:13].N>>[Cl:1][C:2]1[CH:11]=[C:6]([C:7]2[CH:13]=[C:12]([C:14]3[CH:19]=[CH:18][C:17]([F:20])=[C:16]([F:21])[CH:15]=3)[O:9][N:8]=2)[CH:5]=[N:4][CH:3]=1 | 1 |
C(C)=O.NCCCO>O.ClCCl.[Na+].[BH4-]>C(C)NCCCO | 3 |
[CH2:1]([O:8][C:9]([N:11]1[CH2:16][CH2:15][CH2:14][CH2:13][C:12]1=O)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[ClH:18].[CH2:19]([NH2:26])[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1.[C-:27]#[N:28].[K+]>CO.O>[ClH:18].[CH2:19]([NH:26][C:14]1([C:27]#[N:28])[CH2:15][CH2:16][N:11]([C:9]([O:8][CH2:1][C:2]2[CH:7]=[CH... | 1 |
OCC=1N=C(SC1)C1=C(C=CC=C1)NC(=O)OCC1CCN(CC1)C(=O)OC(C)(C)C>>C(=O)C=1N=C(SC1)C1=C(C=CC=C1)NC(=O)OCC1CCN(CC1)C(=O)OC(C)(C)C | 5 |
O([Si](C)(C)C(C)(C)C)C[C@@H](C)O.C(C1=CC=CC=C1)OC=1C=C(C(=O)OC)C=C(C1)O>>[Si](C)(C)(C(C)(C)C)OC[C@@H](OC=1C=C(C(=O)OC)C=C(C1)OCC1=CC=CC=C1)C | 5 |
C(C)C=1N=C(N(C1)CCOC1OCCCC1)C1CCN(CC1)C(=O)OC(C)(C)C>CO[H].ClCCl.Cl>Cl.Cl.C(C)C=1N=C(N(C1)CCO)C1CCNCC1 | 3 |
S(=O)(=O)(OCC)OCC.FC=1C=C(C=CC1[N+](=O)[O-])O>>C(C)OC1=CC(=C(C=C1)[N+](=O)[O-])F | 5 |
FC(C(=C)Br)(F)F.ClC=1C=C(C=C(C1C)Cl)B1OC(C(O1)(C)C)(C)C>>ClC1=C(C(=CC(=C1)C(=C)C(F)(F)F)Cl)C | 5 |
ClCSC.C1(CC1)C1=NC=NC(=C1C1=NC=C2C(=N1)N(N=C2)CC2=CC=C(C=C2)C=2NC=C(N2)C(F)(F)F)OC>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C1(CC1)C1=NC=NC(=C1C1=NC=C2C(=N1)N(N=C2)CC2=CC=C(C=C2)C=2N(C=C(N2)C(F)(F)F)CSC)OC | 3 |
C12C(C3CC(CC(C1)C3)C2)=NNC(=O)OCC2=CC=CC=C2>>C12C(C3CC(CC(C1)C3)C2)NNC(=O)OCC2=CC=CC=C2 | 5 |
BrC1=CC=2C(=NC(=CC2)Cl)S1>C(C)OCC.C(CCC)[Li]>ClC1=CC=C2C(=N1)SC(=C2)C(=O)O | 3 |
C(C1=CC=CC=C1)OCC1=C(C(=CC=C1)C)C1=NC(=NC(=C1)Cl)N(C(OC(C)(C)C)=O)C(=O)OC(C)(C)C>ClCCl.Cl>C(C1=CC=CC=C1)OCC1=C(C(=CC=C1)C)C1=NC(=NC(=C1)Cl)N | 3 |
C[O:2][C:3]([C:5]1[NH:6][C:7]2[C:12]([CH:13]=1)=[CH:11][CH:10]=[C:9]([N+:14]([O-:16])=[O:15])[CH:8]=2)=[O:4].[OH-].[Na+]>CO>[N+:14]([C:9]1[CH:8]=[C:7]2[C:12]([CH:13]=[C:5]([C:3]([OH:4])=[O:2])[NH:6]2)=[CH:11][CH:10]=1)([O-:16])=[O:15] | 1 |
[C:1]([C:4]1[CH:5]=[C:6]([NH:10]/[C:11](=[C:18]2\[C:19](=[O:27])[NH:20][C:21]3[C:26]\2=[CH:25][CH:24]=[CH:23][CH:22]=3)/[C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)[CH:7]=[CH:8][CH:9]=1)([OH:3])=O.Cl.[CH3:29][NH:30][CH3:31].CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.[B-](F)(F)(F)F.C1C=CC2N(O)N=NC=2C=1>CN(C=O)C.C(N(CC)CC)C>... | 1 |
Cl[C:2]1[N:3]=[C:4]([N:17]2[CH2:22][CH2:21][O:20][CH2:19][CH2:18]2)[C:5]2[S:10][C:9]([NH:11][C:12]([CH:14]3[CH2:16][CH2:15]3)=[O:13])=[CH:8][C:6]=2[N:7]=1.CC1(C)C(C)(C)OB([C:31]2[CH:39]=[CH:38][CH:37]=[C:36]3[C:32]=2[CH:33]=[N:34][NH:35]3)O1>>[NH:35]1[C:36]2[C:32](=[C:31]([C:2]3[N:3]=[C:4]([N:17]4[CH2:22][CH2:21][O:20]... | 1 |
CC(C(=O)O)(C)C.ClC1=CC=C(S1)CNC1=CC(=NN1)C1(C(NCCC1)=O)C>O.C1CCCO1.CCN(CC)CC.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>ClC1=CC=C(S1)CNC1=CC(=NN1C(C(C)(C)C)=O)C1(C(NCCC1)=O)C | 3 |
C(C)(=O)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O)CO)CO)OCCCNC(CCCCCNC(CCCCCNC(COC1=CC=C(C=C1)C1=CC(=CC=C1)C(=O)OCC1=CC=CC=C1)=O)=O)=O>CC#N.O.CCN(CC)CC>C(C)(=O)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@H]... | 3 |
N(C(OC(C)C)=O)=NC(OC(C)C)=O.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.O[CH2:35][CH2:36][NH:37][C:38](=[O:44])[O:39][C:40]([CH3:43])([CH3:42])[CH3:41].[SH:45][C:46]1[CH:55]=[CH:54][C:49]([C:50]([O:52][CH3:53])=[O:51])=[CH:48][CH:47]=1>C1COCC1>[CH3:41][C:40]([O:39][C:38]([NH:37][CH2:36][CH2:35][S:45][C:46]1[CH:47]=[CH:48][C... | 2 |
[Cl:1][C:2]1[CH:12]=[CH:11][CH:10]=[CH:9][C:3]=1[C:4]([N:6]=[C:7]=[O:8])=[O:5].[Cl:13][C:14]1[CH:19]=[CH:18][C:17]([C:20]2[CH:26]=[CH:25][C:23]([NH2:24])=[CH:22][C:21]=2[O:27][CH3:28])=[CH:16][CH:15]=1>CCCCCCC>[Cl:1][C:2]1[CH:12]=[CH:11][CH:10]=[CH:9][C:3]=1[C:4]([NH:6][C:7]([NH:24][C:23]1[CH:25]=[CH:26][C:20]([C:17]2[... | 1 |
C(C)(C)(C)OC(C1=CC=C(C=C1)CN1C=NC2=CC=C(C=C2C1=O)NC(CC1=CC(=CC=C1)OC)=O)=O>C(=O)(C(F)(F)F)O>FC1=C(C=C2C(N(C=NC2=C1)CC1=CC=C(C(=O)O)C=C1)=O)NC(CC1=CC(=CC=C1)OC)=O | 3 |
BrC(=CC1=C(C=CC=C1F)N)Br.FC1=CC=C(C=C1)C=1OC2=C(C1C(=O)NC)C=C(C(=C2)N(S(=O)(=O)C)C)B2OC(C(O2)(C)C)(C)C>C1(=CC=CC=C1)C.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.COC1=C(C(=CC=C1)OC)C1=C(C=CC=C1)P(C1CCCCC1)C1CCCCC1>FC1=C2C=C(NC2=CC=C1)C=1C(=CC2=C(C(=C(O2)C2=CC=C(C=C2)F)C(=O)NC)C1)N(S(=O)(=O)C)C | 3 |
[NH2:1][C:2]1[N:3]([CH3:22])[C:4](=[O:21])[C:5]2([N:20]=1)[C:14]1[CH:13]=[C:12](Br)[CH:11]=[CH:10][C:9]=1[O:8][C@@H:7]1[CH2:16][CH2:17][O:18][CH2:19][C@@H:6]21.[Cl:23][C:24]1[CH:25]=[C:26](B(O)O)[CH:27]=[C:28]([F:30])[CH:29]=1.C([O-])([O-])=O.[Na+].[Na+]>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C... | 2 |
FC=1C=C2C(=NC1)C=CN2C>ClCCl.ClC=1C=C(C(=O)OO)C=CC1>FC=1C=C2C(=[N+](C1)[O-])C=CN2C | 3 |
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