smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[O:1]1[C:10]2[CH:9]=[C:8]([CH2:11][N:12]([CH2:20][CH:21]3[C:26](=O)[CH2:25][CH2:24][N:23]([CH2:28][CH2:29][N:30]4[C:39]5[C:34](=[CH:35][CH:36]=[C:37]([F:40])[CH:38]=5)[N:33]=[CH:32][C:31]4=[O:41])[CH2:22]3)[C:13](=[O:19])[O:14][C:15]([CH3:18])([CH3:17])[CH3:16])[N:7]=[CH:6][C:5]=2[O:4][CH2:3][CH2:2]1.C([O-])(=O)C.[NH4+... | 1 |
[H-].[Na+].[CH3:3][O:4][C:5]([C:7]1[CH:12]=[CH:11][C:10]([NH:13][C:14]2[CH:19]=[CH:18][C:17]([C:20]([O:22][CH3:23])=[O:21])=[CH:16][CH:15]=2)=[CH:9][CH:8]=1)=[O:6].[Br:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][C:30](Cl)=[O:31]>O(CCCC)CCCC>[CH3:23][O:22][C:20]([C:17]1[CH:18]=[CH:19][C:14]([N:13]([C:10]2[CH:9]=[CH:8][C... | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.BrC1=CC=C(C=C1)C(=O)C1CCNCC1>O.C1CCCO1.C([O-])([O-])=O.[Na+].[Na+]>C(C)(C)(C)OC(=O)N1CCC(CC1)C(C1=CC=C(C=C1)Br)=O | 3 |
C(C1=CC=CC=C1)OC(C[C@H](C(=O)N[C@H](CO)CC1=CC=CC=C1)N1C=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1)=O>[HH].C(C)(=O)OCC.[Pd]>C(C1=CC=CC=C1)[C@@H](CO)NC([C@@H](CC(=O)O)N1C=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1)=O | 3 |
ClC1=CC=C(C=C1)NN.C(C)OC(C(C(C1C(CCCC1)=O)=O)C1CCCCC1)=O>>C(C)OC(C(C1CCCCC1)C=1N(N=C2CCCCC12)C1=CC=C(C=C1)Cl)=O | 5 |
[Br-].N[CH2:3][CH2:4][N+:5]([CH2:8][CH2:9][NH:10][C:11]([C:13]1[C:18]([NH2:19])=[N:17][C:16]([NH2:20])=[C:15]([Cl:21])[N:14]=1)=[O:12])([CH3:7])[CH3:6].[Br:22]CC[CH2:25][CH2:26][N:27]1C(=O)C2=CC=CC=C2C1=O>>[Br-:22].[NH2:27][CH2:26][CH2:25][CH2:3][CH2:4][N+:5]([CH2:8][CH2:9][NH:10][C:11]([C:13]1[C:18]([NH2:19])=[N:17][C... | 1 |
CC1(OC[C@H](O1)COC1=CC(=NC=N1)NC(=O)N1C2=C(N3CCC[C@H]1C3)C=NC(=N2)C(=O)N[C@@H](C(F)(F)F)C)C>CO[H].Cl>O[C@H](COC1=CC(=NC=N1)NC(=O)N1C2=C(N3CCC[C@H]1C3)C=NC(=N2)C(=O)N[C@@H](C(F)(F)F)C)CO | 3 |
C(C1=CC=CC=C1)N(C1=C2N=CN(C2=NC(=N1)Cl)[C@H]1[C@H]([C@@H]([C@H](O1)COC(C(=O)OCC)C(=O)OCC)OC(=O)OC(C)(C)C)F)C(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>C(C1=CC=CC=C1)NC1=C2N=CN(C2=NC(=N1)Cl)[C@H]1[C@H]([C@@H]([C@H](O1)COC(C(=O)OCC)C(=O)OCC)O)F | 3 |
[CH3:1][C:2]1([NH2:14])[C:12]2=[C:13]3[C:8](=[CH:9][CH:10]=[CH:11]2)[CH:7]=[CH:6][CH:5]=[C:4]3[CH2:3]1.C([O-])([O-])=O.[K+].[K+].[I-].C([N+]1(C)[CH2:29][CH2:28][C:27](=[O:30])[CH2:26][CH2:25]1)C>CCO.O>[CH3:1][C:2]1([N:14]2[CH2:29][CH2:28][C:27](=[O:30])[CH2:26][CH2:25]2)[C:12]2=[C:13]3[C:8](=[CH:9][CH:10]=[CH:11]2)[CH:... | 2 |
[N+:1]([C:4]1[CH:5]=[C:6]([NH:13][C:14]([C:16]2[S:20][C:19]3[CH:21]=[CH:22][CH:23]=[CH:24][C:18]=3[CH:17]=2)=[O:15])[CH:7]=[CH:8][C:9]=1[N+:10]([O-])=O)([O-])=O.[CH:25](=O)[C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1>>[C:26]1([C:25]2[NH:10][C:9]3[CH:8]=[CH:7][C:6]([NH:13][C:14]([C:16]4[S:20][C:19]5[CH:21]=[CH:22][CH:... | 1 |
C(C)(C)(C)C1=CC=C(C=C1)OC.ClC1=C(C(=O)Cl)C=CC(=C1)[N+](=O)[O-]>>C(C)(C)(C)C=1C=CC(=C(C(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl)C1)OC | 5 |
[S:1](=[O:5])(=O)([OH:3])[OH:2].[CH3:6][O:7][C:8]1[CH:13]=[CH:12][C:11]([NH2:14])=[CH:10][CH:9]=1.OS(O)(=O)=O.O=S(=O)=O>>[CH3:6][O:7][C:8]1[CH:13]=[CH:12][C:11]([NH2:14])=[CH:10][C:9]=1[S:1]([OH:3])(=[O:5])=[O:2] | 1 |
CC1(OB(OC1(C)C)C1=CC=C(C=C1)NC(C(=C)C)=O)C.ClC=1C2=C(N=CN1)N(C(=C2)I)C>N(C)(C)C=O.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].P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>ClC=1C2=C(N=CN1)N(C(=C2)C2=CC=C(C=C2)NC(C(=C)C)=O)C | 3 |
Cl(=O)(=O)(=O)[O-].C(C)C1=NNC(=C1)C1=CC=[N+](C=C1)CCCC(C1=CC=C(C=C1)F)=O>CO[H].[Na+].[BH4-]>C(C)C1=NNC(=C1)C=1CCN(CC1)CCCC(O)C1=CC=C(C=C1)F | 3 |
[CH2:1]([O:8][C:9]([N:11]1[CH2:18]CC[C@H]1C(O)=O)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C([N:21]([CH2:24][CH3:25])[CH2:22][CH3:23])C.ClC(OCC)=[O:28]>ClCCl>[CH2:1]([O:8][C:9]([NH:11][C:18](=[O:28])[C@@H:24]1[CH2:25][CH2:23][CH2:22][NH:21]1)=[O:10])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1 | 2 |
C1(CCCCCCCCCCC1)O>CC#N.O.S(=O)(=O)(O[O-])[O-].[K+].[K+].[K+].[Br-]>C1(CCCCCCCCCCC1)=O | 3 |
BrC=1C=C2C(=NC1)N(C=C2CCl)S(=O)(=O)C2=CC=C(C)C=C2>O.[Na+].[BH4-].CS(=O)C>BrC=1C=C2C(=NC1)N(C=C2C)S(=O)(=O)C2=CC=C(C)C=C2 | 3 |
O([CH2:8][CH2:9][N:10]1[CH2:15][CH2:14][CH2:13][CH2:12][CH2:11]1)C1C=CC=CC=1.[BrH:16]>C(Cl)(Cl)Cl>[BrH:16].[Br:16][CH2:8][CH2:9][N:10]1[CH2:15][CH2:14][CH2:13][CH2:12][CH2:11]1 | 1 |
C[O:2][C:3]([CH:5]1[CH2:10][CH2:9][CH:8]([CH2:11][NH:12][C:13]([N:15]2[CH2:19][C@@H:18]([CH2:20][C:21]([CH3:24])([CH3:23])[CH3:22])[C@@:17]([C:27]3[CH:32]=[CH:31][C:30]([Cl:33])=[CH:29][C:28]=3[F:34])([C:25]#[N:26])[C@H:16]2[C:35]2[CH:40]=[CH:39][CH:38]=[C:37]([Cl:41])[C:36]=2[F:42])=[O:14])[CH2:7][CH2:6]1)=[O:4].[Li+]... | 1 |
[NH2:1][C:2](=[S:16])[C@@H:3]([NH:5]C(=O)OCC1C=CC=CC=1)[CH3:4].[F:17][C:18]([F:30])([F:29])[C:19]1[CH:28]=[CH:27][C:22]([C:23](=O)[CH2:24][Br:25])=[CH:21][CH:20]=1>C(O)C>[BrH:25].[F:17][C:18]([F:30])([F:29])[C:19]1[CH:28]=[CH:27][C:22]([C:23]2[N:1]=[C:2]([C@@H:3]([NH2:5])[CH3:4])[S:16][CH:24]=2)=[CH:21][CH:20]=1 | 2 |
Br[C:2]1[C:9]([C:10]#[N:11])=[C:8]([O:12]C(C)C)[C:7]([O:16]C(C)C)=[CH:6][C:3]=1[C:4]#[N:5].[OH:20][C:21]1[CH:22]=[C:23]2[C:27](=[CH:28][CH:29]=1)[C:26](=[O:30])[CH2:25][CH2:24]2>>[OH:12][C:8]1[C:7]([OH:16])=[CH:6][C:3]([C:4]#[N:5])=[C:2]([O:20][C:21]2[CH:22]=[C:23]3[C:27](=[CH:28][CH:29]=2)[C:26](=[O:30])[CH2:25][CH2:2... | 2 |
BrCC1CC1.BrC=1C(=C(C(=O)NCC2CCCC2)C=CC1)F>O.C1CCCO1.[H-].[Na+]>BrC=1C(=C(C(=O)N(CC2CC2)CC2CCCC2)C=CC1)F | 3 |
CCN(C(C)C)C(C)C.Cl.[NH2:11][CH2:12][C:13]([N:15]1[CH2:20][CH2:19][N:18]([C:21](=[O:32])[C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][C:23]=2[C:28]([F:31])([F:30])[F:29])[CH2:17][CH2:16]1)=[O:14].C1C=CC2N(O)N=NC=2C=1.CCN=C=NCCCN(C)C.[N:54]1([C:59]2[CH:67]=[CH:66][C:62]([C:63](O)=[O:64])=[CH:61][CH:60]=2)[CH:58]=[CH:57][N:56]=[C... | 1 |
[C:1]1([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][N:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C(O[CH:17]=[CH:18][C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)(=O)C.[C:25]1([CH3:31])[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1.[CH2:32](N(CC)CC)C>>[CH:32]([C:6]1[CH:5]=[CH:4][CH:3]=[C:2]([CH:17]=[CH:18][C:19]2[CH:20]=[CH:21][CH:22]=[C... | 1 |
BrC=1C=C(N)C=CC1.O1C=CC(C2=CC(=CC=C12)B1OC(C)(C)C(C)(C)O1)=O>>O=C1C=COC2=CC=C(C=C12)C=1C=C(C=CC1)N | 5 |
ClCC1OC1.FC1=CC=C(C=C1)C(N1CCNCC1)C1=CC=C(C=C1)F>CO[H].ClCCl.CCO[H].C(O)([O-])=O.[Na+]>O.ClCC(CN1CCN(CC1)C(C1=CC=C(C=C1)F)C1=CC=C(C=C1)F)O | 3 |
CN1C(C(N(CC1)C(=O)OC(C)(C)C)C1=CC=C(C=C1)[N+](=O)[O-])=O>>NC1=CC=C(C=C1)C1N(CCN(C1=O)C)C(=O)OC(C)(C)C | 5 |
CI.ClC=1C=CC(=NC1)S(=O)(=O)C1(CC1)C(=O)OC>O.CS(=O)C.C(CO)O.C(=O)([O-])[O-].[Cs+].[Cs+]>OCCOC=1C=CC(=NC1)S(=O)(=O)C1(CC1)C(=O)OC | 3 |
O=C1NC(CCC1NC=1C=C(C=CC1)NC(OC(C)(C)C)=O)=O>ClCCl.Cl.O1CCOCC1>Cl.NC=1C=C(C=CC1)NC1C(NC(CC1)=O)=O | 3 |
C(C)OC(=O)C=1C(C2=C(N(C(NC2=O)=O)C2=CC=CC=C2)NC1C)C1=CC=CC=C1>>C(C)OC(=O)C=1C(C2=C(N(C(N=C2Cl)=O)C2=CC=CC=C2)NC1C)C1=CC=CC=C1 | 5 |
C(C1=CC=CC=C1)C=1C=NC(=NC1)N1CCN(CC1)C1=NC(=NC=N1)NC=1C=NN(C1)CC1OC(OC1)(C)C>>C(C1=CC=CC=C1)C=1C=NC(=NC1)N1CCN(CC1)C1=NC(=NC=N1)NC=1C=NN(C1)CC(CO)O | 5 |
NC=1C=C(C(=O)OC)C=CC1I.CC1=C(C(=CC=C1)C)C#C>[Cu]I.N(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(C)NCC>NC=1C=C(C(=O)OC)C=CC1C#CC1=C(C=CC=C1C)C | 3 |
[CH:1]1([C:4]2[CH:15]=[C:14]([F:16])[C:7]3[C:8](=[O:13])[NH:9][CH2:10][CH2:11][O:12][C:6]=3[CH:5]=2)[CH2:3][CH2:2]1.[H-].[Na+].[Br:19][C:20]1[CH:25]=[CH:24][C:23]([CH2:26]Br)=[C:22]([CH3:28])[CH:21]=1>CN(C)C=O>[Br:19][C:20]1[CH:25]=[CH:24][C:23]([CH2:26][N:9]2[C:8](=[O:13])[C:7]3[C:14]([F:16])=[CH:15][C:4]([CH:1]4[CH2:... | 2 |
C(Cl)(=O)C(Cl)=O.[O:7]1[CH2:11][CH2:10][CH2:9][CH:8]1[C:12]([OH:14])=[O:13].O[C:16]1[CH:21]=[C:20]([O:22][CH3:23])[CH:19]=[CH:18][C:17]=1[C:24](=[O:26])[CH3:25].C(N(CC)CC)C>C(Cl)Cl.C(OCC)(=O)C.CN(C)C=O>[O:7]1[CH2:11][CH2:10][CH2:9][CH:8]1[C:12]([O:14][C:16]1[CH:21]=[C:20]([O:22][CH3:23])[CH:19]=[CH:18][C:17]=1[C:24](=[... | 2 |
C[O:2][C:3](=[O:19])/[CH:4]=[CH:5]/[C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][C:7]=1[O:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]Br.[OH:20][C:21]1[CH:31]=[CH:30][C:24]2[C:25](=[O:29])[CH2:26][CH2:27][O:28][C:23]=2[C:22]=1[CH2:32][CH2:33][CH3:34]>>[O:29]=[C:25]1[C:24]2[CH:30]=[CH:31][C:21]([O:20][CH2:17][CH2:16][CH2:15][CH2:14... | 1 |
N(CC(=O)O)C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12.O[C@@H]1[C@](CC2=CC=CC=C12)(C=1CC2=CC=CC=C2C1)CC1=CC=C(C(=O)O)C=C1>>NCC(=O)O[C@@H]1[C@](CC2=CC=CC=C12)(C=1CC2=CC=CC=C2C1)CC1=CC=C(C(=O)O)C=C1 | 5 |
O=C1NC(C2CCCCC12)C(=O)OCC>C1CCCO1.[BH4-].[Li+]>OCC1NC(C2CCCCC12)=O | 3 |
NC=1SC=NN1.CCCCC1=CC=C(C=C1)S(=O)(=O)Cl>>C(CCC)C1=CC=C(C=C1)S(=O)(=O)NC=1SC=NN1 | 5 |
FC1=C(C=C(C=C1)F)[N+](=O)[O-].NC(C(=O)O)CC>>FC1=CC(=C(C=C1)NC(C(=O)O)CC)[N+](=O)[O-] | 5 |
C(C1=CC=CC=C1)OC(=O)NCC(=O)O>ClCCl.C1CCNC1.CN1CCOCC1.CCN=C=NCCCN(C)C.ON1N=NC2=C1N=CC=C2>O=C(CNC(OCC1=CC=CC=C1)=O)N1CCCC1 | 3 |
NCCSC1=CC=C(C(=C1C(=O)OC(C)(C)C)OC(=O)OC(C)(C)C)C[C@@H](B1O[C@@]2([C@H](O1)C[C@H]1C([C@@H]2C1)(C)C)C)NC(C(NC(=O)N1C(C(N(CC1)CC)=O)=O)C=1N=C(SC1)NC(=O)OC(C)(C)C)=O>CC#N.Cl>NCCSC1=C(C2=C(C[C@@H](B(O2)O)NC(C(NC(=O)N2C(C(N(CC2)CC)=O)=O)C=2N=C(SC2)N)=O)C=C1)C(=O)O | 3 |
[I:1][C:2]1[CH:10]=[C:9]2[C:5]([CH:6]=[N:7][NH:8]2)=[CH:4][CH:3]=1.[H-].[Na+].Cl[CH:14]1[NH:19][C:18]([NH2:20])=[N:17][CH:16]=[C:15]1[N+:21]([O-:23])=[O:22]>CN(C=O)C>[I:1][C:2]1[CH:10]=[C:9]2[C:5]([CH:6]=[N:7][N:8]2[C:16]2[C:15]([N+:21]([O-:23])=[O:22])=[CH:14][N:19]=[C:18]([NH2:20])[N:17]=2)=[CH:4][CH:3]=1 | 1 |
[C:1]([C:3]1[CH:4]=[C:5]([CH:9]=[CH:10][C:11]=1[O:12][CH2:13][CH:14]([CH3:16])[CH3:15])[C:6](=[S:8])[NH2:7])#[N:2].[CH2:17]([O:19][C:20](=[O:26])[CH:21](Cl)[C:22]([CH3:24])=O)[CH3:18]>C1(C)C=CC=CC=1>[C:1]([C:3]1[CH:4]=[C:5]([C:6]2[S:8][C:21]([C:20]([O:19][CH2:17][CH3:18])=[O:26])=[C:22]([CH3:24])[N:7]=2)[CH:9]=[CH:10][... | 1 |
[OH:1][CH:2]1[C:7]2[CH:8]=[C:9]([S:11]([NH:14][C:15]([CH3:18])([CH3:17])[CH3:16])(=[O:13])=[O:12])[S:10][C:6]=2[S:5](=[O:20])(=[O:19])[NH:4][CH2:3]1.[H-].[Na+].[CH3:23][O:24][CH2:25][CH2:26]Br>O>[OH:1][CH:2]1[C:7]2[CH:8]=[C:9]([S:11]([NH:14][C:15]([CH3:16])([CH3:17])[CH3:18])(=[O:12])=[O:13])[S:10][C:6]=2[S:5](=[O:20])... | 1 |
FC(C=1C=CC(=CC1)O)(F)F>N(C)(C)C=O.[I-].[Na+].Cl[N-]S(=O)(=O)C1=CC=C(C=C1)C.[Na+]>FC(C=1C=C(C(=CC1)O)I)(F)F | 3 |
C(C1=CC=CC=C1)(=O)N=C=S.C[Si](C)(C)N(C(C(F)(F)F)=O)[Si](C)(C)C.C(C=C)N1CC(C(C1)(C=1SC=C(C1)Br)N)CO>C1CCCO1>C(C=C)N1CC(C(C1)CO)(C=1SC=C(C1)Br)NC(=O)NC(C1=CC=CC=C1)=O | 3 |
[SH:1][CH2:2][C:3]([NH:5][C:6]1[CH:14]=[CH:13][C:9]([C:10]([OH:12])=[O:11])=[CH:8][CH:7]=1)=[O:4].C([O-])([O-])=O.[K+].[K+].[CH2:21](I)[CH3:22].[OH-].[Na+]>O1CCCC1.O>[CH2:21]([S:1][CH2:2][C:3]([NH:5][C:6]1[CH:14]=[CH:13][C:9]([C:10]([OH:12])=[O:11])=[CH:8][CH:7]=1)=[O:4])[CH3:22] | 1 |
FC1=C2CCCC2=C(C=C1)[N+](=O)[O-]>CO[H].[Pd]>FC1=CC=C(C=2CCCC12)N | 3 |
C[C@H]1N(CCC1)CCC=1OC2=C(C1)C=C(C=C2)C=2C=C(C=CC2)C(C)=O>>C[C@H]1N(CCC1)CCC=1OC2=C(C1)C=C(C=C2)C=2C=C(C=CC2)C(C)=NO | 5 |
ClC=1C=CC(=C(C(=O)Cl)C1)F.C(C)(C)(C)C1=CN(C(S1)=N)CC(C)C>>C(C)(C)(C)C1=CN(/C(/S1)=N/C(C1=C(C=CC(=C1)Cl)F)=O)CC(C)C | 5 |
C(C)(C)(C)OC(=O)N[C@H](C(=O)O)CC(C)C.NC1=C(C(=O)N[C@@H]2C(OCC2)=O)C=CC=C1>C(C)(=O)OCC.C(C)OC(=O)N1C(C=CC2=CC=CC=C12)OCC>CC(C[C@@H](C(NC1=C(C=CC=C1)C(N[C@@H]1C(OCC1)=O)=O)=O)NC(OC(C)(C)C)=O)C | 3 |
[Cl:1][C:2]1[C:3]([NH:21][CH:22]2[CH2:24][CH2:23]2)=[N:4][C:5]([NH:8][C:9]2[CH:10]=[C:11]([N:15]3[CH2:19][CH2:18][CH2:17][C:16]3=[O:20])[CH:12]=[CH:13][CH:14]=2)=[N:6][CH:7]=1.[CH3:25][O:26][CH2:27][C:28](Cl)=[O:29].C(=O)([O-])[O-].[K+].[K+].C([O-])(O)=O.[Na+]>CN(C1C=CN=CC=1)C.C(#N)C.C(OCC)(=O)C>[Cl:1][C:2]1[C:3]([NH:2... | 2 |
C(#N)C1=CC=C(OC=2C=CC3=C(COB3O)C2)C=C1>N(C)(C)C=O.[N-]=[N+]=[N-].[Na+].[Cl-].[NH4+]>OB1OCC2=C1C=CC(=C2)OC2=CC=C(C=C2)N2N=NN=C2 | 3 |
[F:1][C:2]([F:12])([F:11])[CH2:3][CH2:4][S:5]([CH2:8][C:9]#[N:10])(=[O:7])=[O:6].N1CCCC1C(O)=O.[CH2:21]1[O:31][C:24]2([CH2:29][CH2:28][C:27](=O)[CH2:26][CH2:25]2)[O:23][CH2:22]1>C1(C)C=CC=CC=1>[O:23]1[C:24]2([CH2:29][CH2:28][C:27](=[C:8]([S:5]([CH2:4][CH2:3][C:2]([F:1])([F:11])[F:12])(=[O:6])=[O:7])[C:9]#[N:10])[CH2:26... | 2 |
[C:1]1([C:7]2[CH:20]=[CH:19][C:18]3[C:9](=[C:10]([C:27]4[CH:36]=[CH:35][C:34]5[C:29](=[CH:30][CH:31]=[CH:32][CH:33]=5)[CH:28]=4)[C:11]4[C:16]([CH:17]=3)=[CH:15][C:14]([C:21]3[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=3)=[CH:13][CH:12]=4)[CH:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[Br:37]N1C(=O)CCC1=O.O>CN(C)C=O>[Br:37][C:17... | 1 |
C(C1=CC=CC=C1)OC=1C(=CC(=C(C(=O)OCC2=CC=CC=C2)C1)[N+](=O)[O-])OC>>C(C1=CC=CC=C1)OC=1C(=CC(=C(C(=O)O)C1)[N+](=O)[O-])OC | 5 |
[CH2:1]([N:3]1[CH2:8][CH2:7][NH:6][CH2:5][CH2:4]1)[CH3:2].C([O-])([O-])=O.[K+].[K+].[CH2:15](Br)[C:16]#[CH:17]>CC(C)=O>[CH2:1]([N:3]1[CH2:8][CH2:7][N:6]([CH2:17][C:16]#[CH:15])[CH2:5][CH2:4]1)[CH3:2] | 1 |
C(C)(=O)OC=1C=CC2=C(COC(N2)=O)C1>C(C)OCC.C(C)(=O)O.S(=O)(=O)(Cl)Cl>C(C)(=O)OC=1C=C(C2=C(COC(N2)=O)C1)Cl | 3 |
C(C1=CC=CC=C1)OC(=O)NC=1C(=C(C=CC1)C1C(NC(C=2NC3=CC(=CC=C3C21)Br)C(=O)OCC)C)C>[Pd].C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C>C(C1=CC=CC=C1)OC(=O)NC=1C(=C(C=CC1)C1=C(N=C(C=2NC3=CC(=CC=C3C21)Br)C(=O)OCC)C)C | 3 |
C(C)C1=C(N)C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F>>ClC1=C(N)C(=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)CC | 5 |
CCN(C(C)C)C(C)C.[CH3:10][O:11][C:12]1[CH:13]=[CH:14][CH:15]=[C:16]2[C:21]=1[O:20][C:19](=[O:22])[C:18]([C:23]([OH:25])=O)=[CH:17]2.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.[C:50]([C:52]1[CH:57]=[CH:56][CH:55]=[CH:54][C:53]=1[C:58]1[CH:63]=[CH:62][CH:61]=[C:60]([NH2:64])[CH:59]=1)#[N:51]>CN(C=O)C>[C:50]([C... | 1 |
FC(C1=NC2=C(N1C1=NC(=NC(=N1)N1CCOCC1)N1CC(C1)N)C=CC=C2OC)F>>FC(C1=NC2=C(N1C1=NC(=NC(=N1)N1CCOCC1)N1CC(C1)NS(=O)(=O)C(F)(F)F)C=CC=C2OC)F | 5 |
[O:1]=[C:2]([CH2:6][CH2:7][C:8]([OH:10])=[O:9])[C:3]([OH:5])=[O:4].[H-].[Na+].Cl[Si](C)(C)C.F[B-](F)(F)F.[F:23][C:24]([F:34])([F:33])[C:25]1[CH:26]=[C:27]([N+]#N)[CH:28]=[CH:29][CH:30]=1>C1COCC1>[F:23][C:24]([F:34])([F:33])[C:25]1[CH:30]=[C:29]([O:4][C:3](=[O:5])[C:2](=[O:1])[CH2:6][CH2:7][C:8]([OH:10])=[O:9])[CH:28]=[... | 2 |
COC(C(=O)C1=CC(=C(C=C1)S(=O)(=O)C)Cl)=O.Cl.C1(CCCCC1)ON>>COC(/C(=N/OC1CCCCC1)/C1=CC(=C(C=C1)S(=O)(=O)C)Cl)=O | 5 |
NC1=NC=CC(=C1)SC1=CC=C(C=C1)NC(C1=CC=C(C=C1)[N+](=O)[O-])=O>>Cl.NC1=CC=C(C(=O)NC2=CC=C(C=C2)SC2=CC(=NC=C2)N)C=C1 | 5 |
BrC1=CSC=2N=CN=C(C21)Cl.C12CC(CC(CC1)N2)CO>CC#N.ClCCl.C([O-])([O-])=O.[K+].[K+]>BrC1=CSC=2N=CN=C(C21)N2C1CC(CC2CC1)CO | 3 |
I[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[I:8].C(=O)([O-])[O-].[Na+].[Na+].[CH3:15][C:16]1[CH:21]=[CH:20][C:19](B(O)O)=[CH:18][CH:17]=1.OO.[Cl-].[Na+]>C1(C)C=CC=CC=1.O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)... | 1 |
C(C)C=1C(=NC=C(C1)C#CC1=C(C=CC=C1)NS(=O)(=O)C=1C=CC=C2C=CC=NC12)C(=O)OC>O.C1CCCO1.O[Li].O>C(C)C=1C(=NC=C(C1)C#CC1=C(C=CC=C1)NS(=O)(=O)C=1C=CC=C2C=CC=NC12)C(=O)O | 3 |
C[C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[C:4]([O:10][CH3:11])[C:3]=1[N+:12]([O-])=O.[Cl-].[NH4+].CO>[Zn].C1COCC1>[NH2:12][C:3]1[C:4]([O:10][CH3:11])=[C:5]([CH:8]=[CH:9][CH:2]=1)[C:6]#[N:7] | 2 |
[Cl:1][C:2]1[C:7]([O:8][CH2:9][C:10]([O:12]C(C)(C)C)=[O:11])=[CH:6][CH:5]=[C:4](I)[N:3]=1.[S:18]1(=[O:24])(=[O:23])[CH2:22][CH2:21][CH2:20][NH:19]1>>[Cl:1][C:2]1[C:7]([O:8][CH2:9][C:10]([OH:12])=[O:11])=[CH:6][CH:5]=[C:4]([N:19]2[CH2:20][CH2:21][CH2:22][S:18]2(=[O:24])=[O:23])[N:3]=1 | 2 |
[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[OH:9].[CH3:10][CH:11]1[CH2:15][CH2:14][CH2:13][NH:12]1.[CH2:16]=O>C(O)C.O>[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[C:4]([CH2:16][N:12]2[CH2:13][CH2:14][CH2:15][CH:11]2[CH3:10])[C:3]=1[OH:9] | 2 |
FC1=CC=C2C(C[C@@H](OC2=C1)C=1C=C(C(=O)OC)C=CC1)=O>>FC1=CC=C2C(C[C@@H](OC2=C1)C=1C=C(C(=O)OC)C=CC1)=NOC | 5 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.COC(C1=C(C(=CC=C1)[N+](=O)[O-])N)=O>C1CCCO1.C1(=CC=NC=C1)N(C)C>C(C)(C)(C)OC(=O)N(C1=C(C(=O)OC)C=CC=C1[N+](=O)[O-])C(=O)OC(C)(C)C | 3 |
O1C=C(C=C1)C(=S)NC=1NC2=C(N1)C=CC=C2>C(Cl)(Cl)(Cl)[H].BrBr>O1C=C(C=C1)C1=NC2=NC3=C(N2S1)C=CC=C3 | 3 |
BrCC(=O)O.C(C)NC1=CC2=C(OC(O2)(F)F)C=C1>C1(=CC=NC=C1)N(C)C.ClCCl.CCN=C=NCCCN(C)C>CCOC(=O)C.BrCC(=O)N(CC)C1=CC2=C(OC(O2)(F)F)C=C1 | 3 |
CCOC(=O)OC(=O)OCC.C(C1=CC=CC=C1)(=O)N[C@H]1[C@H](CCCC1)C(=O)O.C[C@@]12[C@@H](NC=3C=CC=CC3[C@@H]1NCC2)C2=CSC=C2>>C[C@]12[C@H](NC=3C=CC=CC3[C@H]1N(CC2)C(=O)[C@@H]2[C@@H](CCCC2)NC(C2=CC=CC=C2)=O)C2=CSC=C2 | 5 |
C(#N)C=C(C)[O-].[Na+].FC1=C2C(C=C(OC2=C(C=C1F)C=O)C)=O.N\C(=C/C(=O)OC1CCC1)\C>C(C)(=O)O.CC(C)O>C(#N)C=1C(C(=C(NC1C)C)C(=O)OC1CCC1)C=1C=C(C(=C2C(C=C(OC12)C)=O)F)F | 3 |
Br[CH2:2][CH:3]1[O:8][C:7]2[CH:9]=[C:10]([S:13]([CH3:16])(=[O:15])=[O:14])[CH:11]=[CH:12][C:6]=2[CH2:5][O:4]1.[CH2:17]([NH2:19])[CH3:18]>C(#N)C>[CH3:16][S:13]([C:10]1[CH:11]=[CH:12][C:6]2[CH2:5][O:4][CH:3]([CH2:2][NH:19][CH2:17][CH3:18])[O:8][C:7]=2[CH:9]=1)(=[O:15])=[O:14] | 1 |
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[C:9](=[O:23])[C:10]([CH3:22])([CH3:21])[O:11][C:12]=2[C:13]2[CH:18]=[CH:17][C:16]([O:19][CH3:20])=[CH:15][CH:14]=2)=[CH:4][CH:3]=1.C(=O)([O-])[O-].[Cs+].[Cs+].CN(C=O)C.Cl[CH2:36][C:37]1[N:38]=[C:39]2[CH:44]=[CH:43][CH:42]=[CH:41][N:40]2[CH:45]=1>O>[N:38]1[C:37]([CH2:36][O:1][C:2]2[... | 1 |
CI.COCCC1=C(C(=C(N1)C(=O)OCC)C1=CC=CC=C1)C(=O)OCC>>COCCC1=C(C(=C(N1C)C(=O)OCC)C1=CC=CC=C1)C(=O)OCC | 5 |
Cl.Cl.C1(CCCCC1)[C@@H](C(=O)N1C[C@@H]2N(C[C@H]1C(=O)N[C@@H]1CCOC3=CC(=CC(=C13)F)F)CCC2)NC([C@@H](NC)C)=O>O.C(O)([O-])=O.[Na+]>C1(CCCCC1)[C@@H](C(=O)N1C[C@@H]2N(C[C@H]1C(=O)N[C@@H]1CCOC3=CC(=CC(=C13)F)F)CCC2)NC([C@@H](NC)C)=O | 3 |
CI.BrC1=C(C=C(C(=O)O)C=C1)OC1OCCCC1.BrC1=C(C=C(C(=O)O)C=C1)OC1OCCCC1>CC(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC1=C(C=C(C(=O)OC)C=C1)OC1OCCCC1 | 3 |
OC=1C=C(C=O)C=CC1OC.COCCCO>>COC1=C(C=C(C=O)C=C1)OCCCOC | 5 |
C(C)OC(=O)C1CCC2(OCCO2)CC1.C1(=CC=CC=C1)[Se]Br>>C1(=CC=CC=C1)[Se]C1(CCC2(OCCO2)CC1)C(=O)OCC | 5 |
[F:1][C:2]1[C:11]([F:12])=[C:10]([CH:13]=[CH2:14])[C:9]([F:15])=[C:8]([F:16])[C:3]=1[C:4]([O:6][CH3:7])=[O:5].[N+](=[CH2:19])=[N-].C(OCC)C.CN(N=O)C(N)=O>C(OCC)C.C1(C)C(C)=CC=CC=1>[CH:13]1([C:10]2[C:11]([F:12])=[C:2]([F:1])[C:3]([C:4]([O:6][CH3:7])=[O:5])=[C:8]([F:16])[C:9]=2[F:15])[CH2:19][CH2:14]1 | 1 |
BrC1=CC=2N(C=C1)N=CC2C(=O)NC=2C=C(C=CC2C)C=2N=NN(N2)C2CN(C2)C(=O)OC>O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].C(O)CN.CC1=CC=C(OC)C(P(C(C)(C)C)C(C)(C)C)=C1C2=C(C(C)C)C=C(C(C)C)C=C2C(C)C.NC3=CC=CC=C3C4=CC=CC=C4[Pd]OS(C)(=O)=O>OCCNC1=CC=2N(C=C1)N=CC2C(=O)NC=2C=C(C=CC2C)C=2N=NN(N2)C2CN(C2)C(=O)OC | 3 |
Cl[C:2]1[CH:11]=[C:10]2[C:5]([C:6](=[O:22])[C:7]([C:20]#[N:21])=[CH:8][N:9]2[CH2:12][O:13][CH2:14][CH2:15][Si:16]([CH3:19])([CH3:18])[CH3:17])=[CH:4][C:3]=1[N+:23]([O-:25])=[O:24].[N-:26]=[N+:27]=[N-:28].[Na+]>CS(C)=O>[N:26]([C:2]1[CH:11]=[C:10]2[C:5]([C:6](=[O:22])[C:7]([C:20]#[N:21])=[CH:8][N:9]2[CH2:12][O:13][CH2:14... | 1 |
Cl.NCC(CCC(=O)OC)=O.ClC=1C=CC2=C([C@H](O[C@@H](C(N2CC2=C(C=C(C=C2)OC)OC)=O)CC(=O)O)C2=C(C(=CC=C2)OC)OC)C1>>ClC=1C=CC2=C([C@H](O[C@@H](C(N2CC2=C(C=C(C=C2)OC)OC)=O)CC(=O)NCC(CCC(=O)OC)=O)C2=C(C(=CC=C2)OC)OC)C1 | 5 |
NCC1=CC=C(C=C1)S(=O)(=O)N.COC1=CC=C(C2=C1NC(=N2)C=2SC=CC2)C(=O)O>>OC1=CC=C(C2=C1NC(=N2)C=2SC=CC2)C(=O)NCC2=CC=C(C=C2)S(N)(=O)=O | 3 |
COC1=C(CN2C(N3C(CC2)CCC(C3)C(=O)OC)=O)C=CC(=C1)OC>C(=O)(C(F)(F)F)O>O=C1NCCC2N1CC(CC2)C(=O)OC | 3 |
[C:1]([O:5][C:6](=[O:26])[NH:7][S:8]([CH2:11]P(C1C=CC=CC=1)(C1C=CC=CC=1)=O)(=[O:10])=[O:9])([CH3:4])([CH3:3])[CH3:2].[H-].[Na+].[C:29]1([C:35]2[CH:44]=[CH:43][CH:42]=[C:41]3[C:36]=2[C:37]([NH:53][CH2:54][C:55]2[CH:60]=[CH:59][CH:58]=[CH:57][N:56]=2)=N[C:39]([C:45]2[CH:46]=[N:47][CH:48]=[C:49]([CH:52]=2)[CH:50]=O)=[N:40... | 2 |
[Cl:1][C:2]1[N:10]=[C:9]2[C:5]([N:6]=[C:7]([CH:17]=O)[N:8]2[CH:11]2[CH2:16][CH2:15][CH2:14][CH2:13][O:12]2)=[C:4]([N:19]2[CH2:24][CH2:23][O:22][CH2:21][CH2:20]2)[N:3]=1.[NH:25]1[CH2:30][CH2:29][CH:28]([C:31]([OH:34])([CH3:33])[CH3:32])[CH2:27][CH2:26]1.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>ClCCCl.C(=O)(O)[O-].[Na+]>[Cl:... | 1 |
C([Li])CCC.Br[C:7]1[CH:12]=[CH:11][C:10]([C@H:13]2[C:22]3[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=3)[C@H:16]3[CH2:23][CH2:24][CH2:25][N:15]3[CH2:14]2)=[CH:9][CH:8]=1.[I:26]I.CO>CCCCCC.C1COCC1.C(Cl)Cl.CCN(CC)CC>[I:26][C:7]1[CH:12]=[CH:11][C:10]([C@H:13]2[C:22]3[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=3)[C@H:16]3[CH2:23][CH2:2... | 1 |
NC=1N=CC2=C(N1)CCN(C2)C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2>O.CC(=O)C.C(C)(=O)O>N1=C(N=CC2=C1CCNC2)N | 3 |
COC1=C(C(=O)O)C(=CC=C1)C>BrBr.C(C)(=O)O.C(C)(=O)[O-].[Na+]>BrC=1C(=C(C(=O)O)C(=CC1)OC)C | 3 |
I[C:2]1[N:6]2[CH:7]=[C:8]([C:11]([O:13][CH3:14])=[O:12])[CH:9]=[CH:10][C:5]2=[N:4][CH:3]=1.C([Sn](CCCC)(CCCC)[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][N:21]=1)CCC.C1(C)C=CC=CC=1>C(OCC)(=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=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC... | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:6]=[CH:7][CH:8]=1)[NH2:5].[CH2:9]([O:11][C:12](=[O:26])[CH:13]([C:18](=O)[C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)[CH2:14][C:15](=O)[CH3:16])[CH3:10].CC1C=CC(S(O)(=O)=O)=CC=1>C(O)C>[CH2:9]([O:11][C:12]([C:13]1[CH:14]=[C:15]([CH3:16])[N:5]([C:4]2[CH:6]=[CH:7][CH:8]=[C:2]([Cl:1])[CH:3]=... | 1 |
[C:1]([O:5][CH:6]([C:10]1[C:14]([C:15]2[CH2:20][CH2:19][C:18]([CH3:22])([CH3:21])[CH2:17][CH:16]=2)=[C:13](I)[S:12][C:11]=1[CH3:24])[C:7]([O-:9])=[O:8])([CH3:4])([CH3:3])[CH3:2].[CH:25]1([B-](F)(F)F)[CH2:27][CH2:26]1.[K+].C(=O)([O-])[O-].[Cs+].[Cs+].[C:39]1(C)C=CC=C[CH:40]=1>O.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.C12(P(C34... | 2 |
[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([S:10]([NH2:13])(=[O:12])=[O:11])=[CH:6][CH:5]=1)([O-])=O.Cl>CO>[NH2:1][C:4]1[CH:9]=[CH:8][C:7]([S:10]([NH2:13])(=[O:11])=[O:12])=[CH:6][CH:5]=1 | 1 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C:9]2[NH:13][N:12]=[N:11][N:10]=2)=[C:6]([CH:8]=1)[NH2:7].[Cl:14][C:15]1[CH:16]=[C:17]([CH:21]=[CH:22][CH:23]=1)[C:18](Cl)=[O:19]>>[Cl:14][C:15]1[CH:16]=[C:17]([CH:21]=[CH:22][CH:23]=1)[C:18]([NH:7][C:6]1[CH:8]=[C:2]([Cl:1])[CH:3]=[CH:4][C:5]=1[C:9]1[NH:13][N:12]=[N:11][N:10]=1)=[O:19] | 1 |
Subsets and Splits
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