smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
BrC1=C(C(=O)OC)C=CC=C1.C(C)O/C=C/B1OC(C(O1)(C)C)(C)C.[Na+].C(=O)O[O-].[Na+].C(=O)O[O-]>O.O1CCOCC1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(C)O/C=C/C1=C(C(=O)OC)C=CC=C1 | 3 |
O1C(=CC2=C1C=CC=C2)S(=O)(=O)NC2=C(C=CC(=C2)Cl)SCC=2C=C(C=CC2)NC(C)=O>>O1C(=CC2=C1C=CC=C2)S(=O)(=O)NC2=C(C=CC(=C2)Cl)S(=O)CC=2C=C(C=CC2)NC(C)=O | 5 |
[Br:1]Br.[C:3]([C:6]1[C:7](=[O:17])[O:8][C:9]2[C:14]([CH:15]=1)=[CH:13][CH:12]=[C:11]([Br:16])[CH:10]=2)(=[O:5])[CH3:4]>C(Cl)(Cl)Cl>[Br:16][C:11]1[CH:10]=[C:9]2[C:14]([CH:15]=[C:6]([C:3](=[O:5])[CH2:4][Br:1])[C:7](=[O:17])[O:8]2)=[CH:13][CH:12]=1 | 2 |
BrC(F)Br.CC(COC1CCN(CC1)C(=O)OCC1=CC=CC=C1)=C>O.ClCCl.[OH-].[Na+].[Cl-].C(C1=CC=CC=C1)[N+](CC)(CC)CC>BrC1(C(C1)(C)COC1CCN(CC1)C(=O)OCC1=CC=CC=C1)F | 3 |
[C:1]([O:12][CH:13]([CH3:15])[CH3:14])(=[O:11])[C:2]1[C:3](=[CH:7][CH:8]=[CH:9][CH:10]=1)[C:4]([O-:6])=[O:5].[OH-].[K+:17]>CC(O)C>[CH:13]([O:12][C:1](=[O:11])[C:2]1[C:3](=[CH:7][CH:8]=[CH:9][CH:10]=1)[C:4]([O-:6])=[O:5])([CH3:15])[CH3:14].[K+:17] | 2 |
Cl.CNOC.C(=O)(OC(C)(C)C)N(C)CC(=O)O>C1CCCO1.CCN(CC)CC.C(=O)(C=1NC=CN1)C=1NC=CN1>CON(C(CN(C(OC(C)(C)C)=O)C)=O)C | 3 |
[F:1][C:2]([F:25])([F:24])[C:3]([C:9]1[CH:14]=[CH:13][C:12]([C:15]2[CH:20]=[CH:19][C:18]([C:21](O)=[O:22])=[CH:17][CH:16]=2)=[CH:11][CH:10]=1)([OH:8])[C:4]([F:7])([F:6])[F:5].CCN(C(C)C)C(C)C.CN(C([O:42]N1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.[N:59]1[CH:64]=[CH:63][C:62]([CH2:65][N:66]2[CH2:71][CH2:70][NH:69][C... | 2 |
C(OC([C@@H:11]([CH2:39][C:40]1[CH:45]=[CH:44][CH:43]=[CH:42][CH:41]=1)[C@@H:12]([C@H:21]1[CH2:25][C@@H:24]([S:26]([CH2:29][CH2:30][CH3:31])(=[O:28])=[O:27])[CH2:23][N:22]1C(OC(C)(C)C)=O)[O:13][Si](C(C)(C)C)(C)C)=O)C1C=CC=CC=1.[C:46]([NH:49][C@:50]1([C@@H:105]([CH2:107][CH3:108])[CH3:106])[CH2:54][CH2:53][N:52]([C@@H:55... | 1 |
ClC1=CC=2C3=C(N(C2C=C1)C#C[Si](C(C)C)(C(C)C)C(C)C)CCN(C3)C>>ClC1=CC=2C3=C(N(C2C=C1)C#C)CCN(C3)C | 5 |
COC1=CC2=C(N(C=N2)C2=CC(=C(S2)C(=O)N)OCC2=CC=C(C=C2)OC)C=C1OC>C(C)OCC.C(=O)(C(F)(F)F)O>FC(C(=O)O)(F)F.COC1=CC2=C(N(C=N2)C2=CC(=C(S2)C(=O)N)O)C=C1OC | 3 |
NN.C12(CC3CC(CC(C1)C3)C2)C2=CC=NO2>ClCCl>C12(CC3CC(CC(C1)C3)C2)C2=NNC(=C2)N | 3 |
FC(OC=1C=CC2=C(N=C(S2)NC(OC(C)(C)C)=O)C1)(C(NC)=O)F>C(=O)(C(F)(F)F)O>NC=1SC2=C(N1)C=C(C=C2)OC(C(=O)NC)(F)F | 3 |
[NH2:1][C:2]1[C:7]([C:8]([F:11])([F:10])[F:9])=[CH:6][C:5]([CH2:12][CH:13]([NH:19][C:20]([N:22]2[CH2:27][CH2:26][CH:25]([N:28]3[CH2:34][CH2:33][C:32]4[CH:35]=[CH:36][CH:37]=[CH:38][C:31]=4[NH:30][C:29]3=[O:39])[CH2:24][CH2:23]2)=[O:21])[C:14]([O:16]CC)=[O:15])=[CH:4][C:3]=1[Cl:40].[OH-].[Na+]>CCO>[NH2:1][C:2]1[C:7]([C:... | 1 |
COC=1C=C(C(=O)O)C=CC1N.C(C)N1C[C@@H](CC1)N>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>NC1=C(C=C(C(=O)N[C@H]2CN(CC2)CC)C=C1)OC | 3 |
[NH2:1][C:2]1[C:11]([N+:12]([O-])=O)=[C:10]2[C:5]([C:6](=[O:25])[C:7]([C:18]3[CH:23]=[CH:22][C:21]([Cl:24])=[CH:20][CH:19]=3)=[C:8]([CH:15]([CH3:17])[CH3:16])[O:9]2)=[CH:4][CH:3]=1.Cl>CO.[Pd]>[NH2:1][C:2]1[C:11]([NH2:12])=[C:10]2[C:5]([C:6](=[O:25])[C:7]([C:18]3[CH:19]=[CH:20][C:21]([Cl:24])=[CH:22][CH:23]=3)=[C:8]([CH... | 1 |
OC=1C(=C2C(CC(OC2=C(C1C)C)(COC1=CC=C(C=C1)[N+](=O)[O-])CC(C)C)=O)C>c1ccncc1.C(C)(=O)OC(C)=O>C(C)(=O)OC=1C(=C2C(CC(OC2=C(C1C)C)(COC1=CC=C(C=C1)[N+](=O)[O-])CC(C)C)=O)C | 3 |
C(C)OC(OCC)OCC.IC=1C=C(C(=NC1)NCC1=CC2=C(OC(CO2)C2=CC=C(C=C2)OC)C=C1)N>CCO[H].O.C1(=CC=C(C=C1)S(=O)(=O)O)C>IC=1C=C2C(=NC1)N(C=N2)CC2=CC1=C(OC(CO1)C1=CC=C(C=C1)OC)C=C2 | 3 |
[CH:1]1([N:7]([CH2:19][O:20][CH2:21][CH2:22][Si:23]([CH3:26])([CH3:25])[CH3:24])[S:8]([C:11]2[CH:16]=[CH:15][CH:14]=[C:13]([CH2:17][OH:18])[CH:12]=2)(=[O:10])=[O:9])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[H-].[Na+].CS(O[CH2:34][CH2:35][O:36][C:37]1[CH:42]=[CH:41][C:40]([CH2:43][CH2:44][N:45]2[CH2:49][C@@H:48]([C:50]3[CH:... | 1 |
NC(C(CCC(=O)OC)N1C(C2=CC=CC(=C2C1)OCC1=CC(=C(C=C1)OC)OCCN(C)C)=O)=O>CC(C)(C)[O-].[K+].C1CCCO1>CN(CCOC=1C=C(COC2=C3CN(C(C3=CC=C2)=O)C2C(NC(CC2)=O)=O)C=CC1OC)C | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([O:9][CH2:10][CH:11](OC)OC)=[CH:5][CH:4]=1.O>C1(C)C=CC=CC=1>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]2[O:9][CH:10]=[CH:11][C:7]=2[CH:8]=1 | 1 |
[Na].[O:2]1[C:6]2[CH:7]=[CH:8][C:9]([C:11]3[C:12]([O:38][CH3:39])=[N:13][N:14]([CH3:37])[C:15]=3[N:16](S(C3C=CC(Cl)=CC=3)(=O)=O)[S:17]([C:20]3[CH:25]=[CH:24][C:23]([Cl:26])=[CH:22][CH:21]=3)(=[O:19])=[O:18])=[CH:10][C:5]=2[O:4][CH2:3]1.[Cl-].[NH4+].O>CO.ClCCl>[O:2]1[C:6]2[CH:7]=[CH:8][C:9]([C:11]3[C:12]([O:38][CH3:39])... | 1 |
C(C)(C)(C)S(=O)N.C(C)(=O)C=1N=NN(C1)C=1C=C(C(=O)N[C@H](C)C2=CC=C(C=C2)F)C=C(C1)N(CCC)S(=O)(=O)C>>C(C)(C)(C)S(=O)/N=C(\C)/C=1N=NN(C1)C=1C=C(C(=O)N[C@H](C)C2=CC=C(C=C2)F)C=C(C1)N(CCC)S(=O)(=O)C | 5 |
C(#N)C1=CC=C(C=C1)B(O)O.BrC=1C=C2C(C(NC(C2=CC1)=O)=O)=CNC1=CC=C(C=C1)N1CCN(CC1)C>>CN1CCN(CC1)C1=CC=C(C=C1)NC=C1C(NC(C2=CC=C(C=C12)C1=CC=C(C#N)C=C1)=O)=O | 5 |
COC1=CC=C(C=C1)[C@H](C(=O)N)NC(CC1=CC=C(C=C1)OC)=O>>COC1=CC=C(C=C1)[C@H](CN)NCCC1=CC=C(C=C1)OC | 5 |
C(C)I.BrC1=NC=2N(C(N(C(C2N1)=O)CCCO)=O)C>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+].C(C)(=O)OCC>BrC1=NC=2N(C(N(C(C2N1CC)=O)CCCO)=O)C | 3 |
BrC1=CC(=C(N)C=C1)CC.CC1(OB(OC1(C)C)C=1CN(CC1)C(=O)OC(C)(C)C)C>O.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].C([O-])([O-])=O.[K+].[K+].O1CCOCC1>NC1=C(C=C(C=C1)C=1CN(CC1)C(=O)OC(C)(C)C)CC | 3 |
C(C#CCCCCCC)O>c1ccncc1.P(Br)(Br)Br>BrCC#CCCCCCC | 3 |
N1CCC(CC1)N1C(NC2=C(CC1)C=CC=C2)=O.ClC1=NNC=2C(=CC3=C(C12)CN(C([C@@H](C3)CC(=O)O)=O)CC(F)(F)F)Cl>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.[B-](F)(F)(F)F>ClC1=NNC=2C(=CC3=C(C12)CN(C([C@@H](C3)CC(N3CCC(CC3)N3C(NC1=C(CC3)C=CC=C1)=O)=O)=O)CC(F)(F)F)Cl | 3 |
C(C(C)(C)C)(=O)Cl.C(C)OC=1C=C(C=CC1C(=O)OCC)CC(=O)O.CC(C[C@@H](C1=C(C=CC=C1)N1CCCCC1)N)C>>C(C)OC1=C(C(=O)OCC)C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C1=C(C=CC=C1)N1CCCCC1 | 5 |
[C:1]([N:4]1[CH2:8][CH2:7][CH:6]([NH:9]C(=O)OC(C)(C)C)[CH2:5]1)(=[O:3])[CH3:2].FC(F)(F)C(O)=O.C([O-])([O-])=O.[Na+].[Na+]>C(Cl)Cl.O>[C:1]([N:4]1[CH2:8][CH2:7][CH:6]([NH2:9])[CH2:5]1)(=[O:3])[CH3:2] | 2 |
[C:1]([O-:4])([O-])=[O:2].[Na+].[Na+].Br[CH:8]([C:13]1C=CC=[CH:15][CH:14]=1)[C:9](OC)=O.[CH3:19][N:20](C=O)C>>[N:20]1([CH2:19][C:1]([OH:4])=[O:2])[CH2:15][CH2:14][CH2:13][CH2:8][CH2:9]1 | 1 |
NCCC(=O)O.COC(=O)C=1C(=C2C=C(C(N(C2=C(N1)C1=NC=CN=C1)CC1=CC=CC=C1)=O)C1=CC=CC=C1)O>>C(C1=CC=CC=C1)N1C(C(=CC2=C(C(=NC(=C12)C1=NC=CN=C1)C(=O)NCCC(=O)O)O)C1=CC=CC=C1)=O | 5 |
[Cl:1][C:2]1[N:7]=[CH:6][C:5]([CH2:8][N:9]2[CH2:14][C:13](=[O:15])[CH2:12][CH:11]3[O:16][C:17](=[O:19])[CH:18]=[C:10]23)=[CH:4][CH:3]=1.[BH4-].[Na+].Cl>CO>[Cl:1][C:2]1[N:7]=[CH:6][C:5]([CH2:8][N:9]2[CH2:14][CH:13]([OH:15])[CH2:12][CH:11]3[O:16][C:17](=[O:19])[CH:18]=[C:10]23)=[CH:4][CH:3]=1 | 1 |
C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)OC(=O)C(F)(F)F.NC1=CC=C(C(=C1NC=1C(=C(C(=O)OC)C=CC1)C)F)F>>FC=1C=CC2=C(N(C(=N2)C(F)(F)F)C=2C(=C(C(=O)OC)C=CC2)C)C1F | 3 |
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]([C:11]2[CH:16]=[CH:15][C:14]([OH:17])=[CH:13][CH:12]=2)([CH3:10])[CH3:9])=[CH:4][CH:3]=1.[N:18]#[C:19]Cl.[CH2:21]([N:23](CC)CC)C>CC(C)=O>[O:1]([C:2]1[CH:3]=[CH:4][C:5]([C:8]([C:11]2[CH:12]=[CH:13][C:14]([O:17][C:19]#[N:18])=[CH:15][CH:16]=2)([CH3:10])[CH3:9])=[CH:6][CH:7]=1)[C:21]#[... | 1 |
C(C)OC(C(CCCCC(CCCCC(C(=O)OCC)(C1=CC=C(C=C1)C)C)=O)(C1=CC=C(C=C1)C)C)=O.C(C(C)C)C1=CC=C(C=C1)C(C(=O)O)(CCCCC(CCCCC(C(=O)O)(C)C1=CC=C(C=C1)CC(C)C)=O)C>>CC(C(=O)O)(CCCCC(CCCCC(C(=O)O)(C1=CC=C(C=C1)C)C)=O)C1=CC=C(C=C1)C | 5 |
N1=CC(=CC=C1)C=O.FC1=C(OC2=CC=C(N)C=C2)C=CC(=C1)F>CO[H]>FC1=C(OC2=CC=C(C=C2)N=CC=2C=NC=CC2)C=CC(=C1)F | 3 |
FC=1C=C(C=CC1)N=C=O.NC1=CC=C(C=C1)C1=NOC(=C1)C(=O)NC(C(=O)OC)C(C)C>>FC=1C=C(C=CC1)NC(NC1=CC=C(C=C1)C1=NOC(=C1)C(=O)NC(C(=O)OC)C(C)C)=O | 5 |
[CH3:1][S:2][CH2:3][CH2:4][CH:5]=O.C1(P(C2C=CC=CC=2)(C2C=CC=CC=2)=[CH:14][C:15](=[O:17])[CH3:16])C=CC=CC=1>ClCCl>[CH3:1][S:2][CH2:3][CH2:4]/[CH:5]=[CH:14]/[C:15](=[O:17])[CH3:16] | 2 |
C(C)(=O)N[C@@H](CC(C)C)C(=O)O.C(C)(C)(C)C=1C=C2CCC(C2=CC1)N>CO[H]>C(C)(C)(C)C=1C=C2CC[C@@H](C2=CC1)N | 3 |
N#N.Br[C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([Br:10])[CH:5]=1.[Li]CCCC.[NH4+].[Cl-].C1C[O:21][CH2:20][CH2:19]1>CCCCCC>[Br:10][C:6]1[CH:5]=[C:4]([C:20](=[O:21])[CH3:19])[CH:9]=[CH:8][CH:7]=1 | 1 |
C(C)(=O)OC(C)=O.NC=1SC=C(N1)C(=O)N>C(C)(=O)O>C(C)(=O)NC=1SC=C(N1)C(=O)N | 3 |
C(=O)(OC(C)(C)C)N1C[C@H](CC1)N.ClC1=C(C#N)C=CC(=C1)F>O.CS(=O)C.C(O)([O-])=O.[Na+]>ClC=1C=C(C=CC1C#N)N[C@@H]1CN(CC1)C(=O)OC(C)(C)C | 3 |
FC1=NC=NC(=C1F)F.C(C#CC)O.CC1CNCC(C1)C>>C(C#CC)OC1=NC=NC(=C1F)N1CC(CC(C1)C)C | 5 |
[O:1]1[CH2:5][CH2:4][CH:3]([C:6]([O:8]C)=O)[CH2:2]1.O.[NH2:11][NH2:12]>>[O:1]1[CH2:5][CH2:4][CH:3]([C:6]([NH:11][NH2:12])=[O:8])[CH2:2]1 | 1 |
FC1=C(C(=O)N2CCC(CC2)OC2=NC=CC(=C2)NC(=O)NC=2N(N=C(C2)C(CF)(C)CF)C2=CC=C(C=C2)C)C(=CC=C1)F>>S(C)(=O)(=O)O.FC1=C(C(=O)N2CCC(CC2)OC2=NC=CC(=C2)NC(=O)NC=2N(N=C(C2)C(CF)(C)CF)C2=CC=C(C=C2)C)C(=CC=C1)F | 5 |
O[C@@H]([C@@H](C(N1CCCC1)=O)NC(CN1C(C2(C1)NCCC2)=O)=O)C>ClCCl.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>O[C@@H]([C@@H](C(N1CCCC1)=O)NC(CN1C(C2(C1)N(CCC2)C(=O)C2=NC=NN2C)=O)=O)C | 3 |
[CH3:1][O:2][C:3](=[O:15])[C:4]1[CH:9]=[CH:8][C:7]([NH:10][CH3:11])=[C:6]([N+:12]([O-])=O)[CH:5]=1.C([O-])=O.[NH4+]>[OH-].[OH-].[Pd+2].CO>[CH3:11][NH:10][C:7]1[CH:8]=[CH:9][C:4]([C:3]([O:2][CH3:1])=[O:15])=[CH:5][C:6]=1[NH2:12] | 2 |
COC(=O)C1=CC=CC2=CC(=CC=C12)OS(=O)(=O)C(F)(F)F.ClC1=C(C=CC(=C1)O[Si](C)(C)C(C)(C)C)B(O)O>>ClC1=C(C=CC(=C1)O)C=1C=C2C=CC=C(C2=CC1)C(=O)OC | 5 |
OC[C@@H](C(=O)OC)NCCC1CCN(CC1)C(=O)OC(C)(C)C>>C(C)(C)(C)OC(=O)N1CCC(CC1)CCN1C(OC[C@H]1C(=O)OC)=O | 5 |
[C:1]([C@@H:4]1[CH2:9][CH2:8][C@H:7]([NH:10]C(=O)OC(C)(C)C)[CH2:6][CH2:5]1)(=[O:3])[CH3:2].[ClH:18]>>[ClH:18].[NH2:10][C@@H:7]1[CH2:8][CH2:9][C@H:4]([C:1](=[O:3])[CH3:2])[CH2:5][CH2:6]1 | 1 |
[C:1]([C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][CH:11]=1)[N:8]([CH2:12][CH:13]1[CH2:18][CH2:17][N:16]([S:19]([C:22]3[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=3)(=[O:21])=[O:20])[CH2:15][CH2:14]1)[CH:7]=[CH:6]2)#[CH:2].ClCCl.O=C1O[C@H]([C@H](CO)O)C([O-])=C1O.[Na+].[N-:44]=[N+:45]=[N-:46].[Na+]>CS(C)=O.O>[C:22]1([S:19]([N:16]2[CH2:1... | 2 |
C(C)(C)O.ClCC1OC1>>C=1(O)C2=C(C(O)=CC1)C1C(COCC3C2O3)O1 | 5 |
FC1=C(C=C(C=C1)N1C=NC(=C1C)C)[N+](=O)[O-]>>CC=1N=CN(C1C)C=1C=CC(=C(N)C1)F | 5 |
C(C)=O.C(C)(C)[C@@H]1[C@H](C[C@H](CC1)C)OC(\C=C\C[Si](C)(C)C)=O>>C(C)(C)[C@@H]1[C@H](C[C@H](CC1)C)OC([C@@H](C=C)[C@@H](C)O)=O | 5 |
C(#C)C=1SC=CC1>CO[H].c1ccncc1.C(C)(=O)[O-].[Cu+2].C(C)(=O)[O-]>S1C(=CC=C1)C#CC#CC=1SC=CC1 | 3 |
NC(CNC(OC(C)(C)C)=O)C1=CC=CC=C1.ClC1=C(C=C(C(=O)O)C=C1)NC(=O)C1=CC2=C(N=C(N=C2C)OC)NC1=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>ClC1=C(C=C(C(=O)NC(CNC(OC(C)(C)C)=O)C2=CC=CC=C2)C=C1)NC(=O)C1=CC2=C(N=C(N=C2C)OC)NC1=O | 3 |
C(C)(C)(C)C1=CC2=C(NC(=N2)CCC2CC(C2)N(CC(C)C)C[C@H]2C[C@H]([C@H]3[C@@H]2OC(O3)(C)C)N3C=CC2=C3N=CN=C2NCC2=C(C=C(C=C2)OC)OC)C=C1>O.CO[H].C(=O)(C(F)(F)F)O.C(C)[SiH](CC)CC>NC=1C2=C(N=CN1)N(C=C2)[C@H]2[C@@H]([C@@H]([C@H](C2)CN(CC(C)C)C2CC(C2)CCC2=NC1=C(N2)C=CC(=C1)C(C)(C)C)O)O | 3 |
NC1=C2C(=CN=CC2=CC=C1)Br>>BrC1=CN=CC2=CC=CC(=C12)F | 5 |
[CH3:1][C:2]1[S:6][C:5]([CH:7]2[CH2:12][C:11](=O)[CH2:10][C:9](=[O:14])[CH2:8]2)=[CH:4][CH:3]=1.C([O-])(=O)C.[NH4+:19]>C(O)C>[NH2:19][C:11]1[CH2:12][CH:7]([C:5]2[S:6][C:2]([CH3:1])=[CH:3][CH:4]=2)[CH2:8][C:9](=[O:14])[CH:10]=1 | 1 |
[CH3:1][C:2]1[CH:6]=[C:5]([CH3:7])[NH:4][N:3]=1.C([O-])([O-])=O.[K+].[K+].N[C@@H]1CCCC[C@H]1N.Br[C:23]1[CH:31]=[C:30]2[C:26]([CH2:27][CH2:28][CH:29]2[N:32]([CH3:34])[CH3:33])=[CH:25][CH:24]=1.C1(N)C(F)=C(F)C(F)=C(N)C=1F.[ClH:47].Cl>CN(C=O)C>[ClH:47].[ClH:47].[CH3:1][C:2]1[CH:6]=[C:5]([CH3:7])[N:4]([C:23]2[CH:31]=[C:30]... | 2 |
OC1=CC=C(C=C1)CCC(=O)OC.CC1=C(C=CC(=C1)OC1OCCCC1)C1=CC(=CC=C1)CO>>CC1=C(C=CC(=C1)OC1OCCCC1)C1=CC(=CC=C1)COC1=CC=C(C=C1)CCC(=O)OC | 5 |
CCCCC=CCCCC.C1(=CC(=CC=C1)C=CCC)C>ClCCl>C1(=C(C=CC=C1)CCC=CCCCC)C | 3 |
C(C1=CC=CC=C1)OC(CBr)=O.C(C)(=O)NCCN>CC#N.C([O-])([O-])=O.[K+].[K+]>C(C)(=O)NCCNCC(=O)OCC1=CC=CC=C1 | 3 |
BrC1=C(C=C(COC2CN(CCC2C2=CC=C(C=C2)OCCCOCC2=C(C=CC=C2)OC)C(=O)OCC2=CC=CC=C2)C=C1)OCCCOC>C1(=CC=CC=C1)C.C1CCNC1.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CC(C)(C)[O-].[Na+].C1(=C(C=CC=C1)P(C(C)(C)C)C(C)(C)C)C1=CC=CC=C1>COC1=C(COCCCOC2=CC=C(C=C2)C2C(CN(CC2)C(=O)OCC2=CC=CC=C2)OCC2=CC(=C(C=C2)N2CCCC2)OCCCOC)C=CC=C1 | 3 |
[S:1]1[CH:5]=[CH:4][CH:3]=[C:2]1B(O)O.Br[C:10]1[CH:18]=[C:17]2[C:13]([C:14]([CH2:24][CH3:25])=[N:15][N:16]2[CH:19]2[CH2:23][CH2:22][CH2:21][CH2:20]2)=[CH:12][CH:11]=1.C([O-])([O-])=O.[Na+].[Na+]>CO.C(OCC)(=O)C>[CH:19]1([N:16]2[C:17]3[C:13](=[CH:12][CH:11]=[C:10]([C:2]4[S:1][CH:5]=[CH:4][CH:3]=4)[CH:18]=3)[C:14]([CH2:24... | 1 |
ClC=1C=C(C=CC1)SC1=CC=C(C(=O)OC)C=C1>O.C1CCCO1.CO[H].[OH-].[Li+]>ClC=1C=C(C=CC1)SC1=CC=C(C(=O)O)C=C1 | 3 |
BrC1=C(C=C(C(=O)OC)C=C1OC)Cl>CCO[H].[OH-].[Na+]>BrC1=C(C=C(C(=O)O)C=C1OC)Cl | 3 |
CC=1C(=CC=C2CCC(OC12)C1=CC=CC=C1)O>ClCCl.c1ccncc1.FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>FC(S(=O)(=O)OC1=CC=C2CCC(OC2=C1C)C1=CC=CC=C1)(F)F | 3 |
FC1=C(C=CC(=C1)I)NC1=C(C(=CC(N1C)=O)OC=1C(=C(C=CC1)NC(OC(C)(C)C)=O)C)C(NCC1=CC=C(C=C1)OC)=O>>NC=1C(=C(OC=2C(=C(N(C(C2)=O)C)NC2=C(C=C(C=C2)I)F)C(=O)NCC2=CC=C(C=C2)OC)C=CC1)C | 5 |
[CH3:1][O:2][C:3]1[CH:12]=[C:11]2[C:6]([C:7]([O:13][C:14]3[CH:19]=[CH:18][C:17]([NH:20][C:21]4[C:30]5[C:25](=[CH:26][CH:27]=[CH:28][CH:29]=5)[C:24]([C:31]5[S:35][CH:34]=[C:33]([CH2:36]O)[CH:32]=5)=[N:23][N:22]=4)=[CH:16][CH:15]=3)=[CH:8][CH:9]=[N:10]2)=[N:5][CH:4]=1.C(N(S(F)(F)[F:44])CC)C.C([O-])(O)=O.[Na+]>C(Cl)Cl>[F:... | 1 |
O[C:2]1[CH:3]=[C:4]([CH:9]=[CH:10][CH:11]=1)[C:5]([O:7][CH3:8])=[O:6].[CH:12]1[CH:17]=[C:16]2[C:18]([C:20]([OH:24])(O)[C:21](=[O:22])[C:15]2=[CH:14][CH:13]=1)=[O:19].C(O)(=[O:27])C>C(OC(=O)C)C>[OH:27][C:21]12[C:15]3[C:16](=[CH:17][CH:12]=[CH:13][CH:14]=3)[C:18](=[O:19])[C:20]1([OH:24])[C:2]1[CH:3]=[C:4]([C:5]([O:7][CH3... | 2 |
N[C:2]1[CH:10]=[CH:9][CH:8]=[C:7]2[C:3]=1[CH:4]=[CH:5][NH:6]2.[H-].[Na+].Br[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][B:19]([OH:21])[OH:20].[CH3:22]N(C)C=O>>[CH3:22][C:5]1[N:6]([CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][B:19]([OH:21])[OH:20])[C:7]2[C:3]([CH:4]=1)=[CH:2][CH:10]=[CH:9][CH:8]=2 | 2 |
ClC=1C=C2C(=NC1I)N=C(N2)SC>CC#N.O.S(=O)(=O)(O[O-])[O-].[K+].[K+]>ClC=1C=C2C(=NC1I)N=C(N2)S(=O)(=O)C | 3 |
[Cl:1][C:2]1[C:3]([NH:16][CH2:17][CH:18]2[CH2:23][CH2:22][O:21][CH2:20][CH2:19]2)=[N:4][C:5]([C:8]2[C:13]([Cl:14])=[CH:12][N:11]=[C:10](F)[CH:9]=2)=[CH:6][N:7]=1.[NH2:24][C@H:25]1[CH2:30][CH2:29][C@H:28]([OH:31])[CH2:27][CH2:26]1>CS(C)=O>[Cl:14][C:13]1[C:8]([C:5]2[CH:6]=[N:7][C:2]([Cl:1])=[C:3]([NH:16][CH2:17][CH:18]3[... | 1 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)=N.BrC=1C=CC(=NC1)C(C)(C)O>C1CCCO1.CO[H].Cl.C(C)(=O)OCC.COCCOC.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.[Pd].[Pd].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... | 3 |
[C:1]([O:5][CH2:6][CH2:7][N:8]1[CH2:12][CH2:11][CH2:10][C@@H:9]1[CH2:13][O:14][C:15]1[C:16]([O:28][CH3:29])=[CH:17][C:18]([C:26]#[N:27])=[C:19]([N:21]=[CH:22]N(C)C)[CH:20]=1)([CH3:4])([CH3:3])[CH3:2].[NH2:30][C:31]1[CH:35]=[C:34]([CH2:36][C:37]([OH:39])=[O:38])[NH:33][N:32]=1>C(O)(=O)C>[C:1]([O:5][CH2:6][CH2:7][N:8]1[C... | 1 |
CN(C)C1CCNCC1.FC1C=CC([N+]([O-])=O)=CC=1.[H][H].[NH2:22][C:23]1[CH:28]=[CH:27][C:26]([N:29]2[CH2:34][CH2:33][CH:32]([N:35]([CH3:37])[CH3:36])[CH2:31][CH2:30]2)=[CH:25][CH:24]=1.C1N=CN([C:43]([N:45]2C=N[CH:47]=[CH:46]2)=[O:44])C=1.[O:50]([C:57]1[CH:63]=CC(N)=[CH:59][CH:58]=1)[C:51]1[CH:56]=[CH:55][CH:54]=[CH:53][CH:52]=... | 1 |
[CH3:1][O:2][C:3]([C:5]1[C:9]([NH:10][C:11](=[O:23])[C:12]2[CH:17]=[CH:16][CH:15]=[C:14]([C:18]3[CH:19]=[N:20][NH:21][CH:22]=3)[CH:13]=2)=[CH:8][N:7]([CH:24]2[CH2:29][CH2:28][O:27][CH2:26][CH2:25]2)[N:6]=1)=[O:4].C(OC([NH:37][CH2:38][CH2:39][CH2:40][CH2:41][CH2:42][CH2:43]OS(C)(=O)=O)=O)(C)(C)C.C(=O)([O-])[O-].[K+].[K+... | 2 |
[Br:1][C:2]1[CH:8]=[C:7]([F:9])[CH:6]=[CH:5][C:3]=1[NH2:4].C(N(CC)CC)C.[C:17](Cl)(=[O:19])[CH3:18]>ClCCl>[Br:1][C:2]1[CH:8]=[C:7]([F:9])[CH:6]=[CH:5][C:3]=1[NH:4][C:17](=[O:19])[CH3:18] | 2 |
BrC1=CC=C(C=C1)S(=O)C>O1CCOCC1.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.C(C)(=O)[O-].[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]>CC1(OB(OC1(C)C)C1=CC=C(C=C1)Br)C | 3 |
C(C)ON.OC1=C(C(CC(C1)C1=CC=C(C=C1)C(=O)OC)=O)C(CC)=O>CO[H]>C(C)ON=C(CC)C=1C(CC(CC1O)C1=CC=C(C=C1)C(=O)OC)=O | 3 |
BrC=1C=C(CO)C=C(C1)F>ClCCl.P(Br)(Br)Br.C(O)([O-])=O.[Na+]>BrC=1C=C(CBr)C=C(C1)F | 3 |
CC1(NC(CC(C1)NC1=CC=C(N=N1)C1=C(C=C(C=C1)O)OC(F)(F)F)(C)C)C>N(C)(C)C=O.ClCCl.CCN(CC)CC.C1=CC=C(C=C1)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F>FC(S(=O)(=O)OC1=CC(=C(C=C1)C=1N=NC(=CC1)NC1CC(NC(C1)(C)C)(C)C)OC(F)(F)F)(F)F | 3 |
C(#N)C=1C(=C(SC1N1CCOCC1)C(=O)O)C1=C(C=C(C=C1)Cl)Cl>>C(#N)C=1C(=C(SC1N1CCOCC1)C(=O)N=[N+]=[N-])C1=C(C=C(C=C1)Cl)Cl | 5 |
[C:1]([N:4]1[CH2:9][CH2:8][CH:7]([C:10]([N:12]([CH2:21][CH2:22][CH2:23][N:24]2[CH2:29][CH2:28][CH:27]([NH:30]C(OC(C)(C)C)=O)[CH2:26][CH2:25]2)[C:13]2[CH:18]=[CH:17][C:16]([Cl:19])=[C:15]([Cl:20])[CH:14]=2)=[O:11])[CH2:6][CH2:5]1)(=[O:3])[CH3:2].Cl>CO.C(OCC)(=O)C>[C:1]([N:4]1[CH2:9][CH2:8][CH:7]([C:10]([N:12]([CH2:21][C... | 1 |
[O:1]=[C:2]1[CH2:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7]([C:11]([OH:13])=O)[CH:8]=2)[NH:3]1.[CH3:14][N:15](C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.[B-](F)(F)(F)F.C1C=C2N=NN(O)C2=CC=1.O.CCN(C(C)C)C(C)C.CN>C1COCC1.CN(C=O)C>[CH3:14][NH:15][C:11]([C:7]1[CH:8]=[C:9]2[C:4](=[CH:5][CH:6]=1)[NH:3][C:2](=[O:1])[CH2:10]2)=[O:13] | 1 |
CC1=C(CC2=CC(=NO2)C(=O)OCC)C=CC=C1>CCO[H].[OH-].[Na+]>CC1=C(CC2=CC(=NO2)C(=O)O)C=CC=C1 | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1[O:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18])[CH:5]=O.[C:19]([NH:22][NH2:23])([NH2:21])=[NH:20].Cl>C(Cl)Cl>[ClH:1].[Cl:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1[O:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18])[CH:5]=[N:23][NH:2... | 2 |
[C:1]([C:3]1[C:4]([O:31][C@H:32]2[CH2:36][CH2:35][CH2:34][C@@H:33]2[C:37]2[N:41]([CH3:42])[N:40]=[CH:39][CH:38]=2)=[CH:5][C:6]([F:30])=[C:7]([S:9]([N:12](CC2C=CC(OC)=CC=2OC)[C:13]2[CH:18]=[CH:17][N:16]=[CH:15][N:14]=2)(=[O:11])=[O:10])[CH:8]=1)#[N:2].C([SiH](CC)CC)C.FC(F)(F)C(O)=O>ClCCl>[C:1]([C:3]1[C:4]([O:31][C@H:32]... | 1 |
Cl[C:2]1[C:3]2[C:4](=[CH:13][N:14](CC3C=CC(OC)=CC=3)[N:15]=2)[N:5]=[C:6]([C:8]2[S:9][CH:10]=[CH:11][CH:12]=2)[N:7]=1.[NH2:25][C:26]1[CH:36]=[CH:35][C:29]2[O:30][CH2:31][C:32](=[O:34])[NH:33][C:28]=2[CH:27]=1.Cl>CO.O1CCOCC1>[S:9]1[CH:10]=[CH:11][CH:12]=[C:8]1[C:6]1[N:7]=[C:2]([NH:25][C:26]2[CH:36]=[CH:35][C:29]3[O:30][C... | 2 |
[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][C:2]=1[CH:11]=O.[CH:13]1[C:22]2[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=2)[CH:16]=[CH:15][C:14]=1[C:23](=[O:25])[CH3:24]>>[CH:13]1[C:22]2[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=2)[CH:16]=[CH:15][C:14]=1[C:23](=[O:25])[CH:24]=[CH:11][C:2]1[CH:3]=[CH:4][C:5]2[C:10]... | 1 |
C(C1=CC=CC=C1)OC1=C2C(=CNC2=CC=C1)C(C(=O)NCC(F)(F)F)=O>C1CCCO1.Cl.B.C1CCOC1>C(C1=CC=CC=C1)OC1=C2C(=CNC2=CC=C1)CCNCC(F)(F)F | 3 |
[C:1]1([C:7]2[NH:8][C:9]3[CH:10]=[CH:11][CH:12]=[C:13]4[C:19](=[O:20])[NH:18][CH2:17][CH2:16][C:15]=2[C:14]=34)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH:21](C1C=C(B(O)O)C=CC=1)=[O:22]>>[CH:21]([C:5]1[CH:6]=[C:1]([C:7]2[NH:8][C:9]3[CH:10]=[CH:11][CH:12]=[C:13]4[C:19](=[O:20])[NH:18][CH2:17][CH2:16][C:15]=2[C:14]=34)[CH:2]=... | 1 |
[BH4-].[Na+].B(F)(F)F.[NH2:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=1[NH:14][C:15](=O)[C:16]1[CH:21]=[C:20]([C:22]([CH3:25])([CH3:24])[CH3:23])[C:19]([OH:26])=[C:18]([C:27]([CH3:30])([CH3:29])[CH3:28])[CH:17]=1.Cl>O1CCCC1>[NH2:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=1[NH:14][CH2:15][C:16]1[CH:17]=[C:18]([C:27]([... | 1 |
ClCC(OCC)(OCC)OCC.NC=1C=C(C=C2C(CCNC12)=O)F>ClCCl.Cl>ClCC1=NC=2C=C(C=C3C(CCN1C23)(OC)OC)F | 3 |
O=C1N(C(C2=CC=CC=C12)=O)CC1=CC=C(C=C1)CN(C(OC(C)(C)C)=O)C>CCO[H].NN>NCC1=CC=C(C=C1)CN(C(OC(C)(C)C)=O)C | 3 |
[NH2:1][C:2]1[CH:3]=[C:4]([C:8]2[C:9]([CH:29]3[CH2:31][CH2:30]3)=[N:10][C:11]([N:16]3[CH2:21][CH2:20][N:19]([C:22](=[O:27])[CH2:23][CH2:24][O:25][CH3:26])[C@H:18]([CH3:28])[CH2:17]3)=[C:12]([CH:15]=2)[C:13]#[N:14])[CH:5]=[CH:6][CH:7]=1.[CH3:32][C:33](=O)[CH2:34][C:35](=[O:37])C>C(O)(C(F)(F)F)=O.C1CCCCC1>[CH:29]1([C:9]2... | 2 |
ClC=1C=CC(=C(C(=O)NC=2C=CC3=C(S(C=C3)(=O)=O)C2)C1)O>>COS(=O)(=O)C1=C(C=CC(=C1)NC(C1=C(C=CC(=C1)Cl)O)=O)C=C | 5 |
O=C(CSC1=NC2(N=C1C1=CC=C(C=C1)C(F)(F)F)CCN(CC2)C(=O)OC(C)(C)C)NC=2C=NC1=CC=CC=C1C2>ClCCl.CCN(CC)CC.Cl.O1CCOCC1.C=O>CN1CCC2(N=C(C(=N2)SCC(=O)NC=2C=NC3=CC=CC=C3C2)C2=CC=C(C=C2)C(F)(F)F)CC1 | 3 |
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