smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[CH3:1][N:2]1[CH2:7][CH2:6][N:5]([C:8]2[CH:9]=[CH:10][C:11]([NH2:14])=[N:12][CH:13]=2)[CH2:4][CH2:3]1.CS([C:18]1[N:23]=[CH:22][C:21]2=[CH:24][CH:25]=[C:26]([C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=3[O:33][CH3:34])[N:20]2[N:19]=1)=O.[F-].[Cs+].C(N(CC)C(C)C)(C)C.C(O)(C)(C)C>>[CH3:34][O:33][C:28]1[CH:29]=[CH:30][CH:31]... | 1 |
[CH3:1][N:2]([CH3:13])[C:3]([N:5]=[C:6]1[N-:10][N:9]=[C:8]([S:11][CH3:12])[S:7]1)=[O:4].[Na].Cl[C:16]([O:18][CH2:19][CH3:20])=[O:17]>C(#N)C>[CH2:19]([O:18][C:16]([N:10]1[N:9]=[C:8]([S:11][CH3:12])[S:7][C:6]1=[N:5][C:3](=[O:4])[N:2]([CH3:13])[CH3:1])=[O:17])[CH3:20] | 1 |
C1(C=2C(C(N1)=O)=CC=CC2)=O.BrCCC=C>CC#N.C([O-])([O-])=O.[K+].[K+]>C(CC=C)N1C(C2=CC=CC=C2C1=O)=O | 3 |
ClC1=CC(=NC=2N1N=C(C2)C)NC(C2=CC=C(C=C2)OC(F)(F)F)=O.Cl.N1CCC(CC1)NC(=O)N>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>CC1=NN2C(N=C(C=C2N2CCC(CC2)NC(=O)N)NC(C2=CC=C(C=C2)OC(F)(F)F)=O)=C1 | 3 |
ClC1=NC=C(C(=O)OCC)C(=C1F)NCC1=C(C=C(C=C1)OC)OC.C(C1=CC=CC=C1)OC=1C=C(C2=CC=CC=C2C1)B1OC(C(O1)(C)C)(C)C>C([O-])([O-])=O.[K+].[K+].O1CCOCC1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(C1=CC=CC=C1)OC=1C=C(C2=CC=CC=C2C1)C1=NC=C(C(... | 3 |
ClC=1C=C(C=CC1)C1=C2N(C(=NC2=NC(=N1)/C(/N)=N/O)N1CCOCC1)C[C@@H]1CC[C@H](CC1)C>>ClC=1C=C(C=CC1)C1=C2N(C(=NC2=NC(=N1)C1=NOC(N1)=O)N1CCOCC1)C[C@@H]1CC[C@H](CC1)C | 5 |
FC1=CC=C(C=C1)S(=O)(=O)C.ClC=1C=NC(=NC1)N1CCC(CC1)C1C(C1)CCN>CN1C(CCC1)=O.C1CCC2=NCCCN2CC1>ClC=1C=NC(=NC1)N1CCC(CC1)C1C(C1)CCNC1=CC=C(C=C1)S(=O)(=O)C | 3 |
FC=1C=C2CNC(C2=CC1[N+](=O)[O-])=O>CO[H].[HH].[Pd]>NC1=C(C=C2CNC(C2=C1)=O)F | 3 |
C[O:2][C:3](=[O:33])[C@@H:4]([NH:9][C:10]([C:12]1[O:16][N:15]=[C:14]([C:17]2[CH:22]=[CH:21][C:20]([NH:23][C:24]([NH:26][C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=3)=[O:25])=[CH:19][CH:18]=2)[CH:13]=1)=[O:11])[CH:5]([CH3:8])[CH2:6][CH3:7].[K+].[Br-]>>[CH3:8][CH:5]([CH2:6][CH3:7])[C@H:4]([NH:9][C:10]([C:12]1[O:16][N:15... | 1 |
CC1=C(N)C=CC=C1.[N+](=O)([O-])C=1C=C(C=CC1)N=C=O>>[N+](=O)([O-])C=1C=C(C=CC1)NC(=O)NC1=C(C=CC=C1)C | 5 |
[Br:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1B(O)O.[C:11]([NH:14][C:15]1[CH:16]=[CH:17][C:18](Br)=[C:19]([CH:25]=1)[C:20]([O:22][CH2:23][CH3:24])=[O:21])(=[O:13])[CH3:12].C(=O)([O-])[O-].[K+].[K+].C1(C)C=CC=CC=1.C(O)C>C(OCC)C.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=C... | 1 |
C(C)(C)(C)C1CCC(CC1)=O.C(C)(C)(C)C1=CC=C(C=C1)C1CNCC1>CO[H].[Cl-].[Zn+2].[Cl-].C(#N)[BH3-].[Na+]>C(C)(C)(C)C1CCC(CC1)N1CC(CC1)C1=CC=C(C=C1)C(C)(C)C | 3 |
NC1=C(SC=2N=CN=C(C21)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)N>>NC1=C(SC=2N=CN=C(C21)C2=CC(=CC=C2)N)C(=O)N | 5 |
ClC1=CC=C(CBr)C=C1.C1(CC1)C1=NN2C(N(C(C(CC2)NC(=O)C2=NNC=N2)=O)C)=C1>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>ClC1=CC=C(CN2N=C(N=C2)C(=O)NC2C(N(C=3N(CC2)N=C(C3)C3CC3)C)=O)C=C1 | 3 |
[CH3:1][O:2][C:3]1[C:4]([NH:15][C:16](=[O:20])OCC)=[N:5][C:6]2[C:11]([N:12]=1)=[CH:10][C:9]([O:13][CH3:14])=[CH:8][CH:7]=2.[Cl:21][C:22]1[CH:23]=[C:24]([N:28]2[CH2:33][CH2:32][NH:31][CH2:30][CH2:29]2)[CH:25]=[CH:26][CH:27]=1>>[CH3:1][O:2][C:3]1[C:4]([NH:15][C:16]([N:31]2[CH2:30][CH2:29][N:28]([C:24]3[CH:25]=[CH:26][CH:... | 1 |
C(C=C)(=O)Cl.ClC1=C(C=CC=2CN3[C@@H](COC21)CNCC3)C3=C2C=NNC2=CC=C3C>ClCCl.c1ccncc1.N.CC(C)O>ClC1=C(C=CC=2CN3[C@@H](COC21)CN(CC3)C(C=C)=O)C3=C2C=NNC2=CC=C3C | 3 |
[CH2:1]([O:3][C:4]([C:6]1[NH:7][C:8]2[C:13]([CH:14]=1)=[C:12]([OH:15])[CH:11]=[CH:10][CH:9]=2)=[O:5])[CH3:2].F[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=1[N+:23]([O-:25])=[O:24].C(=O)([O-])[O-].[K+].[K+]>CN(C)C=O>[CH2:1]([O:3][C:4]([C:6]1[NH:7][C:8]2[C:13]([CH:14]=1)=[C:12]([O:15][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][... | 1 |
CS(=O)(=O)Cl.C(CCCCCCCCCCCCCCC)O>>CS(=O)(=O)OCCCCCCCCCCCCCCCC | 5 |
ClCC1=NC2=C(N1C(=O)OC(C)(C)C)C=CC=C2.C(CCC)C=1N=C(NC(C1CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)=O)C>>N1C(=NC2=C1C=CC=C2)CN2C(=NC(=C(C2=O)CC2=CC=C(C=C2)C=2C(=CC=CC2)C#N)CCCC)C | 5 |
Cl[C:2]1[C:3]2[N:4]([C:8]([CH:27]3[CH2:30][CH2:29][CH2:28]3)=[N:9][C:10]=2[C:11]2[CH:20]=[C:19]3[C:14]([CH:15]=[CH:16][C:17]([C:21]4[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=4)=[N:18]3)=[CH:13][CH:12]=2)[CH:5]=[CH:6][N:7]=1.[OH2:31].Cl>C1COCC1>[CH:27]1([C:8]2[N:4]3[CH:5]=[CH:6][N:7]=[C:2]([OH:31])[C:3]3=[C:10]([C:11]3[CH:2... | 2 |
CC1=C(C=C(C#N)C=C1)C#CC1=CN=C2N1N=C(C=C2)C2=CC=C(C=C2)C(=O)N2CCN(CC2)C>>CC1=C(C=C(C(=O)N)C=C1)C#CC1=CN=C2N1N=C(C=C2)C2=CC=C(C=C2)C(=O)N2CCN(CC2)C | 5 |
BrC=1C=C(C(=O)OC)C(=CN1)F>>FC1=CN=C(C=C1C(=O)OC)C | 5 |
FC1=CC(=C(C=C1)NC(OC(C)(C)C)=O)C1(N=N1)C(F)(F)F>Cl.C(C)(=O)OCC>FC1=CC(=C(N)C=C1)C1(N=N1)C(F)(F)F | 3 |
[F:1][C:2]([F:14])([F:13])[O:3][C:4]1[CH:12]=[CH:11][C:7]([C:8]([OH:10])=[O:9])=[CH:6][CH:5]=1.S(=O)(=O)(O)O.[N+:20]([O-])([OH:22])=[O:21]>O>[N+:20]([C:5]1[CH:6]=[C:7]([CH:11]=[CH:12][C:4]=1[O:3][C:2]([F:13])([F:14])[F:1])[C:8]([OH:10])=[O:9])([O-:22])=[O:21] | 2 |
C1=C(C=CC2=CC=CC=C12)C(=C)C1=CC=CC=C1>>C1=C(C=CC2=CC=CC=C12)C1(C(C1)(Br)Br)C1=CC=CC=C1 | 5 |
[Cl:1]C1C=CC=C2C=1C=C(S(O)(=O)=O)C=C2.N[C:17]1[CH:26]=[CH:25][C:24]([Br:27])=[C:23]2[C:18]=1[CH:19]=[CH:20][C:21]([S:28]([OH:31])(=[O:30])=[O:29])=[CH:22]2>>[Br:27][C:24]1[CH:25]=[CH:26][C:17]([Cl:1])=[C:18]2[C:23]=1[CH:22]=[C:21]([S:28]([OH:31])(=[O:30])=[O:29])[CH:20]=[CH:19]2 | 2 |
C[O:2][C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][CH:11]=1)[NH:8][C:7](=[O:12])[CH2:6]2.[C:13](Cl)(=[O:15])[CH3:14].[Al+3].[Cl-].[Cl-].[Cl-]>ClCCCl>[C:13]([C:11]1[CH:10]=[C:9]2[C:5]([CH2:6][C:7](=[O:12])[NH:8]2)=[CH:4][C:3]=1[OH:2])(=[O:15])[CH3:14] | 1 |
[C:1]([C:3]1[CH:8]=[CH:7][C:6]([N:9]([CH2:14][CH2:15][CH3:16])[CH2:10][C:11]([OH:13])=O)=[CH:5][C:4]=1[C:17]([F:20])([F:19])[F:18])#[N:2].[CH2:21]([NH2:28])[C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1>>[C:1]([C:3]1[CH:8]=[CH:7][C:6]([N:9]([CH2:14][CH2:15][CH3:16])[CH2:10][C:11]([NH:28][CH2:21][C:22]2[CH:27]=[CH:26][C... | 1 |
[C:1]1([O:7][C:8](=[O:36])[NH:9][C:10]2[S:11][C:12]3[CH:18]=[C:17]([S:19][C:20]4[N:24]5[N:25]=[C:26]([C:29]6[CH:34]=[CH:33][C:32]([F:35])=[CH:31][CH:30]=6)[CH:27]=[CH:28][C:23]5=[N:22][N:21]=4)[CH:16]=[CH:15][C:13]=3[N:14]=2)C=C[CH:4]=[CH:3][CH:2]=1.[OH:37]CC1CCO1.C(N(CC)CC)C>O1CCCC1>[O:37]1[CH2:4][CH2:3][CH:2]1[CH2:1]... | 1 |
C(C)(C)(C)N1CCNCC1.C(C)(C)(C)N1C=C(C(C2=CC(=C(C=C12)Cl)F)=O)C(=O)O>CN1C(CCC1)=O>CC(C)(C)N1CCN(CC1)C1=C(C=C2C(C(=CN(C2=C1)C(C)(C)C)C(=O)O)=O)F | 3 |
[C:1]1([NH:7][C:8]([CH2:10][N:11]2[CH2:16][CH2:15][CH:14]([CH2:17][NH:18][C:19]([C:21]3[S:31][C:30]4[N:32]5[C:23](=[CH:24][N:25]=[C:26]5[CH:27]=[CH:28][CH:29]=4)[CH:22]=3)=[O:20])[CH2:13][CH2:12]2)=[O:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[ClH:33].C(OCC)(=O)C>C(Cl)(Cl)Cl.CO>[ClH:33].[ClH:33].[C:1]1([NH:7][C:8]([CH2:10]... | 1 |
[Cl:1][C:2]1[CH:10]=[C:9]2[C:5]([C:6]([S:12][C:13]3[CH:14]=[C:15]([CH2:19][C:20]([OH:22])=[O:21])[CH:16]=[CH:17][CH:18]=3)=[C:7]([CH3:11])[NH:8]2)=[CH:4][CH:3]=1.OS(O)(=O)=O.[CH3:28][CH2:29]O>>[CH2:28]([O:21][C:20](=[O:22])[CH2:19][C:15]1[CH:16]=[CH:17][CH:18]=[C:13]([S:12][C:6]2[C:5]3[C:9](=[CH:10][C:2]([Cl:1])=[CH:3]... | 1 |
[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([CH:10]=[CH:11][CH2:12][OH:13])=[CH:6][CH:5]=1)([O-:3])=[O:2].C(N(CC)CC)C.[C:21]([SiH2:25][O:26][C:27]([CH3:49])([CH3:48])[CH:28]1[CH2:32][CH2:31][CH2:30][N:29]1[C:33]([C:35]1[CH:40]=[C:39]([O:41][CH3:42])[C:38]([O:43][CH3:44])=[CH:37][C:36]=1[N:45]=[C:46]=[O:47])=[O:34])([CH3:24])([CH3:... | 1 |
COC1=CC=C(CN2C(N3C(C4=C2N=CC(=C4)COCOC)=NC=N3)=O)C=C1>CO[H].Cl>OCC1=CC=2C=3N(C(N(C2N=C1)CC1=CC=C(C=C1)OC)=O)N=CN3 | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:13]=[CH:12][N:11]=[CH:10][C:9]=2[N:14]([CH3:34])[C:15]([C:17]2[CH:18]=[C:19](SCCC(OC)=O)[CH:20]=[C:21]([C:23]([F:26])([F:25])[F:24])[CH:22]=2)=[O:16])=[C:4]([O:35][CH3:36])[CH:3]=1.O[O:38][S:39]([O-:41])=O.[K+].[NH4+].[Cl-].C[CH2:46][O:47][C:48]([CH3:50])=[O:49].[CH3:51]O>O>[CH3:... | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:6]=[CH:7][C:8]=1[O:9][C:10]([F:13])([F:12])[F:11])[NH2:5].C(N(CC)CC)C.[CH3:21][C:22]1([C:25](Cl)=[O:26])[CH2:24][CH2:23]1>C(Cl)Cl>[Cl:1][C:2]1[CH:3]=[C:4]([NH:5][C:25]([C:22]2([CH3:21])[CH2:24][CH2:23]2)=[O:26])[CH:6]=[CH:7][C:8]=1[O:9][C:10]([F:11])([F:12])[F:13] | 1 |
[Cl:1][C:2]1[C:3]([F:31])=[C:4]([CH:8]2[C:12]([C:15]3[CH:20]=[CH:19][C:18]([Cl:21])=[CH:17][C:16]=3[F:22])([C:13]#[N:14])[CH:11]([CH2:23][C:24]([CH3:27])([CH3:26])[CH3:25])[NH:10][CH:9]2C(O)=O)[CH:5]=[CH:6][CH:7]=1.CN([C:35]([O:39]N1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CCN([CH:62]([CH3:64])[CH3:63])C(C)C.[NH2... | 1 |
C(C1=CC=CC=C1)OC(CBr)=O.NC1=CC(=NN(C1=O)CC)C(=O)O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>NC1=CC(=NN(C1=O)CC)C(=O)OCC(=O)OCC1=CC=CC=C1 | 3 |
C(C)(C)N1CCN(CC1)CCN(C(OC(C)(C)C)=O)C1CCN(CC1)C1=CC(=CC=C1)C=1NC2=CC=C(C=C2C1)[N+](=O)[O-]>ClCCl.C(=O)(C(F)(F)F)O.C(O)([O-])=O.[Na+]>C(C)(C)N1CCN(CC1)CCNC1CCN(CC1)C1=CC(=CC=C1)C=1NC2=CC=C(C=C2C1)[N+](=O)[O-] | 3 |
CC1=C(C=CC(=C1)[N+](=O)[O-])O.ClCCN1CCCC1>CC#N.[I-].[K+].C(=O)([O-])[O-].[Cs+].[Cs+]>CC1=C(OCCN2CCCC2)C=CC(=C1)[N+](=O)[O-] | 3 |
COC(C(Cl)(Cl)Cl)=N.NC1=C(C(=O)OC)C(=CC=C1[N+](=O)[O-])OC>[HH].[Pd].C(C)(=O)O>COC1=C(C2=C(NC(=N2)C(Cl)(Cl)Cl)C=C1)C(=O)OC | 3 |
BrC1=C2N=CNC2=NC=N1.N[C@@H](CC)C1=NC2=CC=CC(=C2C(N1C1=CC(=CC=C1)CC(F)(F)F)=O)F>>N1=CN=C2NC=NC2=C1N[C@@H](CC)C1=NC2=CC=CC(=C2C(N1C1=CC(=CC=C1)CC(F)(F)F)=O)F | 5 |
Br[C:2]1[CH:21]=[CH:20][C:5]2[N:6]=[C:7]([N:9]3[CH2:14][CH2:13][N:12]([CH:15]4[CH2:19][CH2:18][CH2:17][CH2:16]4)[CH2:11][CH2:10]3)[S:8][C:4]=2[CH:3]=1.[Cu][C:23]#[N:24]>CN1CCCC1=O.[Cu]I>[CH:15]1([N:12]2[CH2:13][CH2:14][N:9]([C:7]3[S:8][C:4]4[CH:3]=[C:2]([C:23]#[N:24])[CH:21]=[CH:20][C:5]=4[N:6]=3)[CH2:10][CH2:11]2)[CH2... | 1 |
C(=S)(Cl)Cl.NC1=NC=CC=C1>>N(=C=S)C1=NC=CC=C1 | 5 |
COC(C1C=CC(COC2C=CC=C3C=2C=C(S(O)(=O)=O)C=C3)=CC=1)=O.[O-:27][C:28]1[CH:37]=[C:36]2[C:31]([CH:32]=[CH:33][C:34]([S:38]([O-:41])(=[O:40])=[O:39])=[CH:35]2)=[CH:30][CH:29]=1.[Na+].[Na+].Br[CH2:45][CH2:46][CH2:47][N:48]1[CH2:53][CH2:52][O:51][CH2:50][CH2:49]1>>[O:51]1[CH2:52][CH2:53][N:48]([CH2:47][CH2:46][CH2:45][O:27][C... | 2 |
BrC=1C=NC=CC1C1CC1.C(C)(C)(C)OC(=O)N1[C@H](CN(CC1)C=1C2=C(N=C(N1)OC[C@H]1N(CCC1)C)CNCC2)CC#N>C1(=CC=CC=C1)C.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].C(=O)([O-])[O-].[Cs+].[Cs+].C1(CCCCC1)P(C1=C(C=CC=C1)C1=C(C=CC=C1OC(C)C)OC(C)C)C1CCCCC1>C(C)(C... | 3 |
C1(CCCC1)C1=CC(=C(C=C1)NC(C)=O)[N+](=O)[O-]>[OH-].[Na+].[HH].[Pd]>C1(CCCC1)C=1C=C(C(=CC1)N)N | 3 |
CC(OC[C:6]1[C:19]2[C:14](=CC=CC=2)[C:13]([CH2:20][O:21][C:22]([CH3:24])=[O:23])=C2C=1C=CC=C2)=O.C([O:27][C:28](=[O:30])[CH3:29])C.[CH3:31]CCCCC>CN(C1C=CN=CC=1)C>[C:22]([O:21][C@@H:20]([CH2:13][CH2:14][C@H:19]([O:30][C:28](=[O:27])[CH3:29])[CH3:6])[CH3:31])(=[O:23])[CH3:24] | 1 |
[CH3:1][O:2][N:3]=[CH:4][C:5]1[CH:10]=[CH:9][C:8]([F:11])=[CH:7][C:6]=1[Cl:12].C([BH3-])#N.[Na+]>>[Cl:12][C:6]1[CH:7]=[C:8]([F:11])[CH:9]=[CH:10][C:5]=1[CH2:4][NH:3][O:2][CH3:1] | 1 |
[CH:1]([C:4]1([C:10]#[N:11])[CH2:8][CH2:7][NH:6][C:5]1=[O:9])([CH3:3])[CH3:2].[H-].[Na+].[Br:14][C:15]1[CH:20]=[C:19](F)[CH:18]=[CH:17][N:16]=1.O>CN(C)C=O>[Br:14][C:15]1[CH:20]=[C:19]([N:6]2[CH2:7][CH2:8][C:4]([CH:1]3[CH2:3][CH2:2]3)([C:10]#[N:11])[C:5]2=[O:9])[CH:18]=[CH:17][N:16]=1 | 2 |
OC=1C=C(C=O)C=C(C1O)[N+](=O)[O-].C(#N)CC(=O)N(C)C>CCO[H].C(C)(=O)[O-].[NH2+]1CCCCC1>CN(C(C(=CC1=CC(=C(C(=C1)[N+](=O)[O-])O)O)C#N)=O)C | 3 |
FC1=C(C(=CC=C1OC)N1N=NN=C1)CN.C1(CC1)C=1C=CC=2N(C1)C=C(N2)CN2C=NC=C2C(=O)O>N(C)(C)C=O.O.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C1(CC1)C=1C=CC=2N(C1)C=C(N2)CN2C=NC=C2C(=O)NCC2=C(C(=CC=C2N2N=NN=C2)OC)F | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([N:12]2[CH2:17][CH2:16][N:15]([CH:18]([CH2:21][OH:22])[CH2:19][OH:20])[CH2:14][CH2:13]2)[CH:6]=[CH:7][C:8]=1[N+:9]([O-])=O>C(O)C.[Pt](=O)=O>[NH2:9][C:8]1[CH:7]=[CH:6][C:5]([N:12]2[CH2:17][CH2:16][N:15]([CH:18]([CH2:21][OH:22])[CH2:19][OH:20])[CH2:14][CH2:13]2)=[CH:4][C:3]=1[O:2][CH3:1] | 2 |
[NH2:1][C:2]1[N:3]=[CH:4][C:5]([C:19]2[CH:20]=[C:21]([CH:33]=[CH:34][CH:35]=2)[C:22]([NH:24][CH2:25][C:26]2[CH:31]=[CH:30][C:29](Cl)=[CH:28][CH:27]=2)=[O:23])=[N:6][C:7]=1[C:8]1[NH:12][C:11]([C@H:13]2[CH2:18][CH2:17][CH2:16][NH:15][CH2:14]2)=[N:10][N:9]=1.[ClH:36]>>[NH2:1][C:2]1[N:3]=[CH:4][C:5]([C:19]2[CH:20]=[C:21]([... | 1 |
[CH2:1]([Mg]Br)[CH3:2].C#C.[CH3:7][O:8][CH:9]1[C:18]2[CH:17]=[CH:16][C:15](=[O:19])[CH2:14][C:13]=2[CH:12]([O:20][CH3:21])[CH2:11][CH2:10]1>O1CCCC1>[CH3:7][O:8][C:9]1[C:18]2[CH2:17][CH2:16][C:15]([C:1]#[CH:2])([OH:19])[CH2:14][C:13]=2[C:12]([O:20][CH3:21])=[CH:11][CH:10]=1 | 1 |
C(#N)C1=NC=CC=C1C1=CC(=CN1S(=O)(=O)C=1OC=CC1)CN(C(OC(C)(C)C)=O)C>>Cl.O1C(=CC=C1)S(=O)(=O)N1C(=CC(=C1)CNC)C=1C(=NC=CC1)C#N | 5 |
[S:1]1[CH:5]=[C:4]2[C:6]([O:8][C:9](=[O:10])[C:3]2=[CH:2]1)=[O:7].[CH2:11]([NH2:19])[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18]>C1(C)C=CC=CC=1>[CH2:11]([NH:19][C:6]([C:4]1[C:3]([C:9]([OH:8])=[O:10])=[CH:2][S:1][CH:5]=1)=[O:7])[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18] | 1 |
[Br:1][C:2]1[C:3]([F:15])=[CH:4][CH:5]=[C:6]2[C:11]=1[N:10]=[C:9](Cl)[N:8]([CH3:13])[C:7]2=[O:14].Cl.[CH3:17][C:18]1([NH2:22])[CH2:21][CH2:20][CH2:19]1.C(N(C(C)C)C(C)C)C>CS(C)=O.CCOC(C)=O>[Br:1][C:2]1[C:3]([F:15])=[CH:4][CH:5]=[C:6]2[C:11]=1[N:10]=[C:9]([NH:22][C:18]1([CH3:17])[CH2:21][CH2:20][CH2:19]1)[N:8]([CH3:13])[... | 1 |
[N+](C1C=C2C(=CC=1)NN=C2)([O-])=O.FC1C=CC(B(O)O)=CC=1.[N+:23]([C:26]1[CH:27]=[C:28]2[C:32](=[CH:33][CH:34]=1)[N:31]([C:35]1[CH:40]=[CH:39][C:38]([F:41])=[CH:37][CH:36]=1)[N:30]=[CH:29]2)([O-])=O.[NH4+].[Cl-].[In]>N1C=CC=CC=1.C(O)C.C([O-])(=O)C.[Cu+2].C([O-])(=O)C.O1CCOCC1.ClCCl>[NH2:23][C:26]1[CH:27]=[C:28]2[C:32](=[CH... | 2 |
C(CCCC)C=1OC=CC1>ClCCl.ClC=1C=C(C(=O)OO)C=CC1>O=C(/C=C/C=O)CCCCC | 3 |
[F:1][C:2]([F:7])([F:6])[CH:3]1[O:5][CH2:4]1.C([Li])CCC.[F:13][C:14]1[CH:19]=[C:18]([O:20][CH3:21])[CH:17]=[CH:16][C:15]=1[CH:22]=[N:23][C:24]1[CH:33]=[CH:32][CH:31]=[C:30]2[C:25]=1[CH:26]=[CH:27][C:28](=[O:34])[NH:29]2.C(OCC)C>C1COCC1.CCCCCC>[F:13][C:14]1[CH:19]=[C:18]([O:20][CH3:21])[CH:17]=[CH:16][C:15]=1[CH:22]([NH... | 1 |
CI.ClC1=CC=C(C=C1)C1=C(C(=C(S1)C(CC)=O)C1=CC=C(C=C1)S(=O)(=O)N)C>CC#N.C([O-])([O-])=O.[K+].[K+]>ClC1=CC=C(C=C1)C1=C(C(=C(S1)C(CC)=O)C1=CC=C(C=C1)S(=O)(=O)NC)C | 3 |
COC=1C=C(C=CC1N1C=NC(=C1)C)N.ClC=1C=CC=2CN(C[C@H](OC2N1)C1=CC=CC=C1)C(=O)N(C)C>>COC=1C=C(C=CC1N1C=NC(=C1)C)NC=1C=CC=2CN(C[C@H](OC2N1)C1=CC=CC=C1)C(=O)N(C)C | 5 |
[CH3:1][N:2]([CH3:10])[C:3]1[CH:4]=[C:5](O)[CH:6]=[CH:7][CH:8]=1.[OH-:11].[Na+].[CH2:13](Br)[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH3:20]>S([O-])(O)(=O)=O.C([N+](CCCC)(CCCC)CCCC)CCC.C1(C)C=CC=CC=1>[CH3:1][N:2]([CH3:10])[C:3]1[CH:4]=[C:5]([CH2:20][CH2:19][CH2:18][CH2:17][CH2:16][CH2:15][CH2:14][CH2:13][O:11][... | 1 |
O1C(CCCC1)ONC(=O)C1=CC/2=C(NC(\C2=C/C=2NC=CC2)=O)S1>CO[H].C1(=CC=C(C=C1)S(=O)(=O)O)C>O=C1\C(\C2=C(N1)SC(=C2)C(=O)O)=C/C=2NC=CC2 | 3 |
C(C(C)C)C1=CC2=C(C=C1OC)OCC1=C2N(N=C1C(=O)OCC)C1=CSC=C1>O.C1CCCO1.CO[H].[OH-].[Li+]>C(C(C)C)C1=CC2=C(C=C1OC)OCC1=C2N(N=C1C(=O)O)C1=CSC=C1 | 3 |
C1(CC1)C=1C=C(C=2N(C1)C=C(N2)CN2C(C1=CC=CC=C1C2=O)=O)C2CN(C2)C(=O)OC(C)(C)C>Cl.O1CCOCC1>N1CC(C1)C=1C=2N(C=C(C1)C1CC1)C=C(N2)CN2C(C1=CC=CC=C1C2=O)=O | 3 |
CI.[N+](=O)([O-])C=1C=C(NC(C)=O)C=CC1>N(C)(C)C=O.[H-].[Na+]>CN(C1=CC(=CC=C1)[N+](=O)[O-])C(C)=O | 3 |
[NH2:1][C:2]1[C:7]([C:8]([F:11])([F:10])[F:9])=[CH:6][CH:5]=[CH:4][C:3]=1[C:12]([C:14]1[CH:19]=[CH:18][CH:17]=[C:16]([OH:20])[CH:15]=1)=O.[C:21]1([CH3:30])[CH:26]=[CH:25][CH:24]=[CH:23][C:22]=1[CH2:27][CH:28]=O>>[CH3:30][C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][C:22]=1[C:27]1[CH:28]=[N:1][C:2]2[C:3]([C:12]=1[C:14]1[CH:15]=... | 1 |
C([O:3][C:4](=[O:17])[CH2:5][NH:6][C:7]1[CH:12]=[CH:11][C:10]([C:13]([F:16])([F:15])[F:14])=[CH:9][CH:8]=1)C.CO.O1CCCC1.O.[OH-].[Li+]>O>[F:14][C:13]([F:15])([F:16])[C:10]1[CH:11]=[CH:12][C:7]([NH:6][CH2:5][C:4]([OH:17])=[O:3])=[CH:8][CH:9]=1 | 1 |
C(O)(=O)C.O=[C:6]1[CH2:11][CH2:10][C:9]([C:12]2[CH:13]=[CH:14][C:15]3[O:20][CH2:19][C:18](=[O:21])[NH:17][C:16]=3[CH:22]=2)=[CH:8][CH2:7]1.[CH3:23][C:24]1[CH:33]=[CH:32][C:31]2[C:26](=[CH:27][CH:28]=[CH:29][C:30]=2[N:34]2[CH2:39][CH2:38][NH:37][CH2:36][CH2:35]2)[N:25]=1.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].[Cl:54]CCCl>... | 2 |
N(=C=O)C1=C(C(=O)OC)C=CC=C1.C(C=CC1=CC=CC=C1)O>>COC(C1=C(C=CC=C1)NC(=O)OC\C=C\C1=CC=CC=C1)=O | 5 |
C(C)(C)(C)[Si](C)(C)Cl.ClC=1C(=C(C(=C(C1)C(C)=O)OCC)C(CO)O)F>C(C)(C)N(C(C)C)CC.ClCCCl>[Si](C)(C)(C(C)(C)C)OCC(O)C=1C(=C(C=C(C1F)Cl)C(C)=O)OCC | 3 |
FC1([C@H]([C@@H](CCC1)NC(OC(C)(C)C)=O)O)F>O.ClCCl.c1ccncc1.FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>FC(S(=O)(=O)O[C@@H]1C(CCC[C@H]1NC(=O)OC(C)(C)C)(F)F)(F)F | 3 |
C(C)OC(=O)N1[C@@H](C[C@@H](C2=NC(=CC=C12)OC)NC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=NC=C(C=N1)\C=C(\C(=O)OC)/NC(=O)OCC1=CC=CC=C1)CC>>C(C)OC(=O)N1[C@@H](C[C@@H](C2=NC(=CC=C12)OC)NC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=NC=C(C=N1)CC(C(=O)OC)N)CC | 5 |
N1CCC(C(=O)OCC)CC1.ClC1=CC(=NC=C1[N+](=O)[O-])OC>O.CCO[H]>COC1=NC=C(C(=C1)N1CCC(CC1)C(=O)OCC)[N+](=O)[O-] | 3 |
COC1=CC=C2C(=C(NC2=C1)C(=O)N)S(=O)(=O)N1CCOCC1>>OC1=CC=C2C(=C(NC2=C1)C(=O)N)S(=O)(=O)N1CCOCC1 | 5 |
[C:1]1(=[CH:7][CH2:8][CH2:9][CH2:10][NH2:11])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[O:12]1[C:14]([CH3:16])([CH3:15])[CH2:13]1.[I-].[Sm+2].[I-]>O1CCCC1>[CH2:8]([CH:7]1[C:1]2([CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]2)[O:12][C:14]([CH3:16])([CH3:15])[CH2:13]1)[CH2:9][CH2:10][NH2:11] | 1 |
N1(C(N)=O)CC[O:4]CC1.[Cl:10][C:11]1[C:12]([N:23]2[CH2:28][CH2:27][CH2:26][CH2:25][CH2:24]2)=[CH:13][C:14]([O:21][CH3:22])=[C:15]([CH2:17][C:18]([OH:20])=S)[CH:16]=1>C(O)(=O)C.Cl.O>[Cl:10][C:11]1[C:12]([N:23]2[CH2:28][CH2:27][CH2:26][CH2:25][CH2:24]2)=[CH:13][C:14]([O:21][CH3:22])=[C:15]([CH2:17][C:18]([OH:4])=[O:20])[C... | 1 |
O=P(Cl)(Cl)Cl.[NH:6]1[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[CH:8]=[C:7]1[C:15]([O:17][CH2:18][CH3:19])=[O:16].O.[OH-].[Na+].CN([CH:26]=[O:27])C>>[CH:26]([C:8]1[C:9]2[C:14](=[CH:13][CH:12]=[CH:11][CH:10]=2)[NH:6][C:7]=1[C:15]([O:17][CH2:18][CH3:19])=[O:16])=[O:27] | 2 |
[NH2:1][C:2]1[C:3]([NH:36][CH3:37])=[CH:4][C:5]([C:10]2[CH:11]=[N:12][C:13]([O:20][CH2:21][CH2:22][CH:23]3[CH2:28][CH2:27][N:26]([C:29]([O:31][C:32]([CH3:35])([CH3:34])[CH3:33])=[O:30])[CH2:25][CH2:24]3)=[C:14]([C:16]([F:19])([F:18])[F:17])[CH:15]=2)=[N:6][C:7]=1[C:8]#[N:9].[N:38]([O-])=O.[Na+]>O.O1CCOCC1>[C:8]([C:7]1[... | 1 |
[CH3:1][C:2]1[CH:7]=[C:6]([CH3:8])[C:5]([NH:9][S:10]([C:13]([F:16])([F:15])[F:14])(=[O:12])=[O:11])=[CH:4][C:3]=1[S:17](Cl)(=[O:19])=[O:18].[CH3:21][NH2:22].Cl>O>[CH3:21][NH:22][S:17]([C:3]1[CH:4]=[C:5]([NH:9][S:10]([C:13]([F:16])([F:15])[F:14])(=[O:12])=[O:11])[C:6]([CH3:8])=[CH:7][C:2]=1[CH3:1])(=[O:19])=[O:18] | 1 |
[CH2:1]([NH:8][CH2:9][C:10]1[C:18]2[C:13](=[CH:14][C:15]([O:21][CH3:22])=[C:16]([O:19][CH3:20])[CH:17]=2)[NH:12][CH:11]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[BH4-].[Na+]>C1COCC1>[CH2:1]([NH:8][CH2:9][CH:10]1[C:18]2[C:13](=[CH:14][C:15]([O:21][CH3:22])=[C:16]([O:19][CH3:20])[CH:17]=2)[NH:12][CH2:11]1)[C:2]1[CH:3]=... | 2 |
Cl.[Si:2]([O:19][CH2:20][C:21]1[C:22]([O:32][CH3:33])=[N:23][C:24]([CH:27](OC)[O:28]C)=[CH:25][CH:26]=1)([C:15]([CH3:18])([CH3:17])[CH3:16])([C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1)[C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.O>O1CCCC1>[Si:2]([O:19][CH2:20][C:21]1[CH:26]=[CH:25][C:24]([CH:27]=[O:28])=[N:23][C:22]=1[O... | 1 |
C[O:2][C:3](=[O:33])[C@@H:4]([O:30][CH2:31][CH3:32])[CH2:5][C:6]1[CH:11]=[CH:10][C:9]([O:12][CH2:13][C:14]2[N:15]=[C:16]([C:19]3[CH:24]=[CH:23][C:22]([C:25]([F:28])([F:27])[F:26])=[CH:21][CH:20]=3)[S:17][CH:18]=2)=[CH:8][C:7]=1[CH3:29].[Li+].[OH-]>>[CH2:31]([O:30][C@@H:4]([CH2:5][C:6]1[CH:11]=[CH:10][C:9]([O:12][CH2:13... | 1 |
FC(C1=CC=C(S1)C(=O)OCC)F>>FC(C1=CC=C(S1)C(=O)O)F | 5 |
ClC=1C=C(C=CC1OCC1=NC=CC=C1)NC1=NC=NC2=CC=CC(=C12)OCC(N1CCNCC1)=O>C=O.CS(=O)C.C(=O)O>ClC=1C=C(C=CC1OCC1=NC=CC=C1)NC1=NC=NC2=CC=CC(=C12)OCC(=O)N1CCN(CC1)C | 3 |
C(=O)(OC(C)(C)C)C=1SC2=C(N1)C(=C(C=C2)N)CBr>N(C)(C)C=O.[N-]=[N+]=[N-].[Na+]>C(=O)(OC(C)(C)C)C=1SC2=C(N1)C(=C(C=C2)N)CN=[N+]=[N-] | 3 |
NC=1N=C(SC1C(C#C)=O)N(C1=CC=C(C=C1)F)C(C(=O)N)C.ON=C(C1=C(C=CC=C1)OC)Cl>C([O-])(O)=O.[K+].O.C1CCCO1.CS(=O)C.[O-]S(=O)(=O)[O-].[Cu+2].CC(C)(C)O.O=C1C(O)=C(O)[C@H](O1)[C@@H](O)CO>NC=1N=C(SC1C(=O)C1=CC(=NO1)C1=C(C=CC=C1)OC)N(C1=CC=C(C=C1)F)C(C(=O)N)C | 3 |
O=C(OCC)CC(=O)OCC>CC(C)(C)[O-].[K+].O.CCO[H]>C(CC(=O)[O-])(=O)OCC.[K+] | 3 |
COC1=CC=C(C=C1)B(O)O.C(C)OC(=O)C=1N=C(SC1)Br.O.[O-]P(=O)([O-])[O-].[K+].[K+].[K+]>>C(C)OC(=O)C=1N=C(SC1)C1=CC=C(C=C1)OC | 5 |
Br[C:2]1[C:3](=[O:21])[N:4]([C:9]2[CH:10]=[C:11]([CH:16]=[C:17]([F:20])[C:18]=2[CH3:19])[C:12]([O:14][CH3:15])=[O:13])[CH:5]=[C:6]([Br:8])[N:7]=1.[CH2:22]([O:29][CH2:30][CH2:31][CH2:32][C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][C:34]=1[C:39]([NH2:42])([CH3:41])[CH3:40])[C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1>>[CH2:22... | 1 |
BrC1=NN(C=CC1=O)C1=CC(=CC=C1)C(F)(F)F.C1(=CC=CC=C1)C=1SC=CC1B(O)O>>C1(=CC=CC=C1)C=1SC=CC1C1=NN(C=CC1=O)C1=CC(=CC=C1)C(F)(F)F | 5 |
C(C1=CC=CC=C1)Br.C(C)OC(=O)C=1NN=C(C1)C1=CC=CC=C1>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C1=CC=CC=C1)N1N=C(C=C1C1=CC=CC=C1)C(=O)OCC | 3 |
C(C=C)(=O)Cl.Cl.C(C)OC([C@@H](N)C)=O>C1=CC=CC=C1.C([O-])([O-])=O.[Na+].[Na+]>C(C)OC([C@@H](NC(C=C)=O)C)=O | 3 |
C(C)(C)(C)OC(=O)N([C@H](/C=C(/C(=O)OCC)\C)CCCC)C>Cl.O1CCOCC1>Cl.CN[C@H](/C=C(/C(=O)OCC)\C)CCCC | 3 |
C(C)S(=O)(=O)N[C@@H]1CN(CC1)C(=O)OC(C)(C)C>Cl.C(C)(=O)OCC>Cl.N1C[C@H](CC1)NS(=O)(=O)CC | 3 |
C[O:2][C:3]([C:5]1[C:6]([C:24]2[CH:29]=[CH:28][C:27]([C:30](O)=[O:31])=[CH:26][CH:25]=2)=[CH:7][CH:8]=[C:9]([C:11]2[S:12][CH:13]=[C:14]([C:16]3[CH:21]=[CH:20][C:19]([Cl:22])=[C:18]([Cl:23])[CH:17]=3)[N:15]=2)[CH:10]=1)=[O:4].[F:33][C:34]([F:44])([F:43])[C:35]1[CH:36]=[C:37]([CH:40]=[CH:41][CH:42]=1)[CH2:38][NH2:39]>>[C... | 1 |
FC(F)(F)C(O)=O.C(OC([N:15]1[CH2:19][CH2:18][CH2:17][CH:16]1[CH2:20][O:21][C:22]([N:24]1[CH2:29][CH2:28][N:27]([C:30]2[CH:35]=[C:34]([N:36]3[CH2:40][CH2:39][CH2:38][CH2:37]3)[N:33]=[C:32]([N:41]3[CH2:45][CH2:44][CH2:43][CH2:42]3)[N:31]=2)[CH2:26][CH2:25]1)=[O:23])=O)(C)(C)C.[OH-].[Na+]>C(Cl)Cl>[NH:15]1[CH2:19][CH2:18][C... | 1 |
COC1=CC(=C(C=C1)C1=CC(=CC=C1)C1=CC=CC=C1)[N+](=O)[O-]>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.CCCCCCC.ClC1=C(C=CC=C1)Cl>COC1=CC=C2C=3C=CC=C(C3NC2=C1)C1=CC=CC=C1 | 3 |
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