smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[C:1]1([C@@H:7]2[CH2:11][O:10][C:9](=[O:12])[N:8]2[CH:13]2[CH2:18][CH2:17][NH:16][CH2:15][CH2:14]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH:19]([C:21]1[CH:22]=[CH:23][C:24]([O:28][C:29]2[CH:36]=[CH:35][C:32]([C:33]#[N:34])=[CH:31][CH:30]=2)=[N:25][C:26]=1[CH3:27])=O>>[CH3:27][C:26]1[N:25]=[C:24]([O:28][C:29]2[CH:36]=[CH:... | 2 |
C(C1=CC=CC=C1)(=O)C1CN(CCO1)CC1=CC=CC=C1.ClC1=C(C[Mg]Cl)C(=CC=C1)F>C1CCCO1>C(C1=CC=CC=C1)N1CC(OCC1)C(CC1=C(C=CC=C1F)Cl)(O)C1=CC=CC=C1 | 3 |
[S:1]([OH:5])([OH:4])(=[O:3])=[O:2].CS[C:8](=[NH:10])[NH2:9].[CH3:11][N:12]1[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]1>O>[S:1]([OH:5])([OH:4])(=[O:3])=[O:2].[CH3:11][N:12]1[CH2:17][CH2:16][N:15]([C:8]([NH2:10])=[NH:9])[CH2:14][CH2:13]1 | 1 |
[CH2:1]([OH:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Na].[CH2:10]1[O:12][CH:11]1[CH2:13][CH2:14][CH:15]1[O:17][CH2:16]1>O>[C:2]1([CH2:1][O:8][CH2:16][CH:15]2[O:17][CH:11]([CH2:10][OH:12])[CH2:13][CH2:14]2)[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
[CH3:1][C:2]1[N:6]([CH2:7][C:8]2[CH:9]=[C:10]([N:14]3[CH2:19][CH2:18][NH:17][CH2:16][CH2:15]3)[CH:11]=[CH:12][CH:13]=2)[N:5]=[C:4]([C:20]2[O:24][N:23]=[C:22]([C:25]3[CH:30]=[CH:29][C:28]([O:31][C:32]([F:35])([F:34])[F:33])=[CH:27][CH:26]=3)[N:21]=2)[N:3]=1.[OH:36][CH2:37][C:38](O)=[O:39].CCN(C(C)C)C(C)C.CN(C(ON1N=NC2C=... | 1 |
[Cl:1][C:2]1[N:3]=[N:4][C:5]([NH:8][NH2:9])=[CH:6][CH:7]=1.[C:10]([O:14][CH2:15][CH3:16])(=[O:13])[CH:11]=O>CO>[CH2:15]([O:14][C:10]([CH:11]=[N:9][NH:8][C:5]1[N:4]=[N:3][C:2]([Cl:1])=[CH:7][CH:6]=1)=[O:13])[CH3:16] | 1 |
COC=1C=2N(C=C(C1)C=1C=NN(C1)C)N=CC2C#CC2CN(C2)C(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>COC=1C=2N(C=C(C1)C=1C=NN(C1)C)N=CC2C(CC2CN(C2)C(C(F)(F)F)=O)=O | 3 |
C(C)OC(CCOC1CCN(CC1)C(=O)OC(C)(C)C)=O>[OH-].[Na+].[H-].[Al+3].[Li+].[H-].[H-].[H-].S(=O)(=O)([O-])[O-].[Na+].[Na+]>C(C)(C)(C)OC(=O)N1CCC(CC1)OCCCO | 3 |
BrC1=NC(=CC(=C1)C1CN(CC(O1)C(F)(F)F)C(=O)OC(C)(C)C)Cl.FC1=CC(=CC(=N1)C(=O)NC)B1OC(C(O1)(C)C)(C)C>O.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=CC(=CC(=N1)C1=CC(=NC(=C1)C(NC)=O)F)C1CN(CC(O1)C(F)(F)F)C(=O)OC(C)(C)C | 3 |
[CH2:1]([NH:3][C:4]1[CH:9]=[C:8]([O:10][CH3:11])[C:7]([O:12][CH3:13])=[CH:6][C:5]=1[C@@H:14]1[CH2:23][CH2:22][C:21]2[CH:20]=[C:19]([O:24]C(=O)C(C)(C)C)[CH:18]=[CH:17][C:16]=2[CH2:15]1)[CH3:2].[CH:31]([C:33]1[CH:53]=[CH:52][C:36]([O:37][CH2:38][C:39]2([NH:44]C(=O)OC(C)(C)C)[CH2:43][CH2:42][CH2:41][CH2:40]2)=[CH:35][CH:3... | 1 |
IC1=C(C=CC=C1)O.S1C=C(C=C1)CCO>C1CCCO1.N(=NC(=O)OCC)C(=O)OCC>IC1=C(OCCC2=CSC=C2)C=CC=C1 | 3 |
ClCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCCCCCC>CC#N.c1cnc[nH]1.C([O-])([O-])=O.[K+].[K+]>N1(C=NC=C1)CCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCCCCCC | 3 |
[C:1]([C:3]1[CH:4]=[C:5]([CH:9]=[CH:10][C:11]=1[O:12][CH:13]([CH3:15])[CH3:14])[C:6]([OH:8])=O)#[N:2].C(Cl)CCl.C1C=CC2N(O)N=NC=2C=1.O[NH:31][C:32]([C:34]1[C:35]2[CH:36]=[N:37][NH:38][C:39]=2[CH:40]=[CH:41][CH:42]=1)=[NH:33]>CN(C=O)C.C(OCC)(=O)C.C(=O)(O)[O-].[Na+]>[NH:38]1[C:39]2[C:35](=[C:34]([C:32]3[N:31]=[C:6]([C:5]4... | 2 |
C1C2C(COC(=O)[NH:17][C:18]3[CH:23]=[CH:22][C:21]([S:24][C:25]4[CH:30]=[CH:29][C:28]([C:31](=[O:39])[NH:32][C:33]5[S:37][N:36]=[C:35]([CH3:38])[CH:34]=5)=[CH:27][C:26]=4[NH:40][C:41]4[C:42]5[CH:50]=[CH:49][C:48]([CH:51]([CH3:53])[CH3:52])=[N:47][C:43]=5[N:44]=[CH:45][N:46]=4)=[CH:20][CH:19]=3)C3C(=CC=CC=3)C=2C=CC=1.O.[O... | 1 |
CC1=C(C(=CC(=C1)C)C)C1C(C2C3C=CC(C2C1=O)O3)=O>CO[H].[HH].[Pd]>CC1=C(C(=CC(=C1)C)C)C1C(C2C3CCC(C2C1=O)O3)=O | 3 |
ClC1=CC=C(C=C1)N1N=C2C=C(C(=CC2=C1C(NC)=O)C1CC1)N(CCC1CN(C1)C(=O)OC(C)(C)C)S(=O)(=O)C>ClCCl.C(=O)(C(F)(F)F)O>N1CC(C1)CCN(C=1C(=CC2=C(N(N=C2C1)C1=CC=C(C=C1)Cl)C(=O)NC)C1CC1)S(=O)(=O)C | 3 |
[CH3:1][C:2]1[CH:8]=[C:7]([F:9])[CH:6]=[CH:5][C:3]=1[NH2:4].[CH3:10][C:11]1[N:16]=[C:15]([N:17]2[CH2:26][CH2:25][C:24]3[C:19](=[CH:20][CH:21]=[CH:22][CH:23]=3)[CH:18]2[CH3:27])[N:14]=[C:13]([Cl:28])[CH:12]=1.CN(C)C=O>ClCCl>[ClH:28].[CH3:10][C:11]1[N:16]=[C:15]([N:17]2[CH2:26][CH2:25][C:24]3[C:19](=[CH:20][CH:21]=[CH:22... | 1 |
COC1C=CC(N)=CC=1.C[O:11][C:12]1[CH:17]=[CH:16][C:15]([NH:18][C:19](=[O:21])[CH3:20])=[CH:14][CH:13]=1.[Br:22][CH:23]([CH2:27][CH2:28][CH2:29][CH3:30])[C:24](Cl)=[O:25].[Br-].[Cl-].[Al+3].[Cl-].[Cl-]>>[Br:22][CH:23]([CH2:27][CH2:28][CH2:29][CH3:30])[C:24]([C:13]1[CH:14]=[C:15]([NH:18][C:19](=[O:21])[CH3:20])[CH:16]=[CH:... | 2 |
[C]=O.BrC1=CC2=C(N(N=N2)C)C(=C1)OC(F)F>N(C)(C)C=O.O.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CCN(CC)CC.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].C(C)[SiH](CC)CC.C=1C=CC(=CC1)P(CCCP(C=2C=CC=CC2)C=3C=CC=CC3)C=4C=CC=CC4>FC(OC1=CC(=CC2=C1N(N=N2)C)C=O)F | 3 |
COC(OC)=O.FC1=C(C=CC=C1)CC#N>>C(#N)C(C(=O)OC)C1=C(C=CC=C1)F | 5 |
C(C1=CC=CC=C1)(=O)O[C@@H]1[C@H](O[C@@H]([C@H]1OC(C1=CC=CC=C1)=O)COC(C1=CC=CC=C1)=O)OC[C@@H]1[C@H]([C@@H]([C@H](O1)C(CCCCCCCC=C)C)O)O>CO[H]>[C@H]1([C@@H](O)[C@H](O)[C@H](O1)CO)OC[C@@H]1[C@H]([C@@H]([C@H](O1)C(CCCCCCCC=C)C)O)O | 3 |
C(C)(C)(C)O[C@H](C(=O)OCC)C1=C(C2=C(N=C(S2)N2C(C(=NCC2)C=2C=C3C=NN(C3=CC2)C)=O)C=C1C)C1=CC=C(C=C1)Cl>C1CCCO1.[OH-].[Na+].C(C)(=O)O.C(#N)[BH3-].[Na+]>C(C)(C)(C)O[C@H](C(=O)OCC)C1=C(C2=C(N=C(S2)N2C(C(NCC2)C=2C=C3C=NN(C3=CC2)C)=O)C=C1C)C1=CC=C(C=C1)Cl | 3 |
[NH2:1][C:2]1[CH:3]=[N:4][CH:5]=[CH:6][C:7]=1[C:8](=[O:15])[C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1.C(N(C(C)C)C(C)C)C.[F:25][C:26]([F:44])([F:43])[C:27]1[CH:28]=[C:29]([C:37]([CH3:42])([CH3:41])[C:38](Cl)=[O:39])[CH:30]=[C:31]([C:33]([F:36])([F:35])[F:34])[CH:32]=1.O>ClCCl>[C:8]([C:7]1[CH:6]=[CH:5][N:4]=[CH:3][C:2... | 1 |
Cl[CH:2]([C:6]1[CH:15]=[CH:14][C:13]2[C:8](=[CH:9][CH:10]=[C:11]([O:16][CH3:17])[CH:12]=2)[CH:7]=1)[C:3]([OH:5])=[O:4].[SH-:18].[Na+].Cl>>[SH:18][CH:2]([C:6]1[CH:15]=[CH:14][C:13]2[C:8](=[CH:9][CH:10]=[C:11]([O:16][CH3:17])[CH:12]=2)[CH:7]=1)[C:3]([OH:5])=[O:4] | 1 |
[CH2:1]([O:8][C:9]1[CH:17]=[CH:16][C:12]([C:13](O)=[O:14])=[CH:11][CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.CN(C)C=O.C(Cl)(=O)C([Cl:26])=O>ClCCl>[CH2:1]([O:8][C:9]1[CH:17]=[CH:16][C:12]([C:13]([Cl:26])=[O:14])=[CH:11][CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 2 |
C1COCCN1.ClC1=CC=C(C#N)C=C1>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].CC(C)(C)[O-].[Na+].C1(CCCCC1)P(C1=C(C2=CC=CC=C2C=C1)C1=C(C=CC2=CC=CC=C12)N(C)C)C1CCCCC1>C(#N)C1=CC=C(C=C1)N1CCOCC1 | 3 |
ClCC1=NN2C(C=CC=C2)=N1>N(C)(C)C=O.O.[N-]=[N+]=[N-].[Na+]>N(=[N+]=[N-])CC1=NN2C(C=CC=C2)=N1 | 3 |
COC(C(C1=CC=C(C=C1)F)Br)=O>CC#N.C(C)(C)N(C(C)C)CC.N1CCCCC1>FC1=CC=C(C=C1)C(C(=O)OC)N1CCCCC1 | 3 |
BrC1=CC(=NC=C1)C(=O)N>B>BrC1=CC(=NC=C1)CN | 3 |
FC(OC=1C=C(CBr)C=CC1)(F)F>>BrCC1=C(C=CC(=C1)OC(F)(F)F)[N+](=O)[O-] | 5 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.ClC=1C=C(CN)C=CC1>>C(C)(C)(C)OC(NCC1=CC(=CC=C1)Cl)=O | 5 |
[Br-].C[Mg+].C1(=CC=CC=C1)COC1=C(C=CC=C1)C1=C(SC=C1)C1=CC=C(C=C1)CO>>C1(=CC=CC=C1)COC1=C(C=CC=C1)C1=C(SC=C1)C1=CC=C(C=C1)C(C)O | 5 |
[Cl-].CC1=C(C(=CC(=C1)C)C)[N+]1=CN(C=C1)C1=C(C=C(C=C1C)C)C.COC(C1=CC=C(C=C1)CN1C2N(CCC1)CCC2)=O>>N1(C2N(CCC1)CCC2)CC2=CC=C(C(=O)NCCO)C=C2 | 5 |
NC(CC(=O)OC)(C)C.ClC1=C(C=CC=C1C1=C(C(=CC=C1)C1=CC=2N(C(C(=CN2)C=O)=O)C=C1)Cl)C1=CC=C(C(=N1)OC)CN(C(OC(C)(C)C)=O)C[C@H]1NC(CC1)=O>O1CCOCC1.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>C(C)(C)(C)OC(=O)N(C[C@H]1NC(CC1)=O)CC=1C=CC(=NC1OC)C=1C(=C(C=CC1)C=1C(=C(C=CC1)C1=CC=2N(C(C(=CN2)CNC(CC(=O)OC)(C)C)=O)C=C1)Cl)Cl | 3 |
C(Cl)(=O)C(Cl)=O.[Br:7][C:8]1[CH:16]=[CH:15][C:11]2[O:12][CH2:13][O:14][C:10]=2[C:9]=1[C:17]([OH:19])=O.CC[N:22](CC)CC>C(Cl)Cl>[Br:7][C:8]1[CH:16]=[CH:15][C:11]2[O:12][CH2:13][O:14][C:10]=2[C:9]=1[C:17]([NH2:22])=[O:19] | 1 |
CN([C@H](CC1=CC(=C(C(=C1)Br)O)Br)C(=O)O)C(=O)NCCC1=CC(=CC=C1)OC>O.[OH-].[Li+]>BrC=1C=C(C[C@@H](NC(=O)NCCC2=CC(=CC=C2)OC)C(=O)O)C=C(C1O)Br | 3 |
BrC=1C(=NC=C(C1C)F)C>>BrC=1C(=[N+](C=C(C1C)F)[O-])C | 5 |
[N:1]1[CH:6]=[CH:5][C:4]([CH:7]=O)=[CH:3][CH:2]=1.[NH2:9][C@H:10]([C:13]([OH:15])=[O:14])[CH2:11][SH:12].C>C(O)C>[N:1]1[CH:2]=[CH:3][C:4]([CH:7]2[NH:9][CH:10]([C:13]([OH:15])=[O:14])[CH2:11][S:12]2)=[CH:5][CH:6]=1 | 1 |
NC[C@H](C)O.ClC1=C(C(=O)O)C=CC(=C1)C=1C(=NOC1C)C1=CC=CC=C1>>ClC1=C(C(=O)NC[C@H](C)O)C=CC(=C1)C=1C(=NOC1C)C1=CC=CC=C1 | 5 |
C[O:2][C:3]([C@@H:5]1[CH:14]=[C:13]2[C@@H:8]([CH2:9][C:10]3[C:11]4[C:18]([NH:19][CH:20]=3)=[CH:17][CH:16]=[CH:15][C:12]=42)[N:7]([C:21](=[O:29])[NH:22][C:23]2[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=2)[CH2:6]1)=[O:4].CO.[OH-].[Li+].Cl>O.CO.ClCCl.C1COCC1>[C:23]1([NH:22][C:21]([N:7]2[C@H:8]3[C:13]([C:12]4[CH:15]=[CH:16][CH:... | 1 |
C(C1=CC=CC=C1)OC=1C(=NC(=CC1[N+](=O)[O-])C)Br>N(C)(C)C=O.O.C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>C(C1=CC=CC=C1)OC=1C(=NC(=CC1F)C)Br | 3 |
[C:1]([NH:4][C:5]1[S:6][CH:7]=[C:8]([CH2:10][O:11][C:12]2[CH:17]=[CH:16][C:15]([CH2:18][CH2:19][NH:20][C:21]([NH:23][N:24](C([O-])=O)C(OC(C)(C)C)=O)=[O:22])=[CH:14][CH:13]=2)[N:9]=1)(=[O:3])[CH3:2].[F:35][C:36]([F:41])([F:40])[C:37]([OH:39])=[O:38]>ClCCl>[F:35][C:36]([F:41])([F:40])[C:37]([OH:39])=[O:38].[C:1]([NH:4][C... | 2 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]#[N:9])=[CH:4][C:3]=1[NH:10][C@@H:11]([CH3:24])[C@H:12]([NH:16][C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:18])[C:13](O)=[O:14].CN1C=CN=C1.CS(Cl)(=O)=O>C(#N)C>[C:8]([C:5]1[CH:6]=[CH:7][C:2]2[NH:1][C:13](=[O:14])[C@@H:12]([NH:16][C:17](=[O:18])[O:19][C:20]([CH3:23])([CH3:22])... | 1 |
[Cl:1][C:2]1[C:7]([N+:8]([O-])=O)=[CH:6][C:5]([NH:11][C:12](=[O:14])[CH3:13])=[C:4]([F:15])[CH:3]=1>C(OCC)(=O)C>[NH2:8][C:7]1[C:2]([Cl:1])=[CH:3][C:4]([F:15])=[C:5]([NH:11][C:12](=[O:14])[CH3:13])[CH:6]=1 | 1 |
[C:1]1([C:7]2[N:8]=[CH:9][N:10](C(OCC)C)[C:11]=2[C:12]2[CH:17]=[CH:16][C:15]([S:18][CH3:19])=[CH:14][CH:13]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C([Li])CCC.[F:30][C:31]([F:39])([F:38])[C:32]([C:34]([F:37])([F:36])[F:35])=[O:33].C(=O)(O)[O-].[Na+]>O1CCCC1.CCCCCC>[C:1]1([C:7]2[N:8]=[C:9]([C:32]([C:34]([F:37])([F:36])[F:3... | 1 |
C(CCC)[Sn](C1=CN=CS1)(CCCC)CCCC.BrC=1C=C2C=C(N=CC2=CC1)Cl>>ClC=1N=CC2=CC=C(C=C2C1)C1=CN=CS1 | 5 |
[CH3:1][O:2][C:3](=[O:12])[C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([CH3:10])[C:5]=1[NH2:11].C(OC(=O)C)(=O)C.C([O-])(=O)C.[K+].[N:25](OCCC(C)C)=O>C(Cl)(Cl)Cl.ClCCl>[CH3:1][O:2][C:3]([C:4]1[CH:9]=[CH:8][CH:7]=[C:6]2[C:5]=1[NH:11][N:25]=[CH:10]2)=[O:12] | 2 |
Br[C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][N:6]=[CH:5]2.CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2.CCN(C(C)C)C(C)C.[C:62]([O:66][C:67]([N:69]1[CH2:73][CH2:72][C@@H:71]([C:74]2[CH:79]=[CH:78][C:77]([SH:80])=[CH:76][CH:75]=2)[CH2:70]1)=[O:68])([CH3:65])([CH3:64])[CH3:63... | 1 |
C1(=CC=CC=C1)S(=O)(=O)N1C(=CC=2C1=NC=CC2)\C(=C/C2CC1(OCCO1)CC2)\C2=CC=C(C=C2)S(=O)(=O)C>>O1CCOC12CC(CC2)\C=C(\C2=CC=C(C=C2)S(=O)(=O)C)/C2=CC=1C(=NC=CC1)N2 | 5 |
[H-].[Na+].[O:3]1[CH2:7][CH2:6][NH:5][C:4]1=[O:8].Br[CH2:10][C:11]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12].O>O1CCCC1.C(OCC)(=O)C>[O:8]=[C:4]1[N:5]([CH2:10][C:11]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12])[CH2:6][CH2:7][O:3]1 | 2 |
BrC1(C(NC2=CC(=CC=C12)Cl)=O)CC1=CC(=CC=C1)Cl.C(C)(C)(C)OC(=O)N1CCC(CC1)NS(=O)(=O)C1=C(C=C(C=C1)Cl)N>ClCCl.C([O-])([O-])=O.[K+].[K+]>C(C)(C)(C)OC(=O)N1CCC(CC1)NS(=O)(=O)C1=C(C=C(C=C1)Cl)NC1(C(NC2=CC(=CC=C12)Cl)=O)CC1=CC(=CC=C1)Cl | 3 |
CI.CC1=CC(=CC=C1)S(=O)(=O)CC(C=C)C>>CC(CCO)C(C)S(=O)(=O)C1=CC(=CC=C1)C | 5 |
[Br:1][C:2]1[CH:7]=[C:6]([F:8])[C:5]([F:9])=[C:4]([F:10])[CH:3]=1.C([Li])(C)(C)C.C([S@@]([N:22]=[CH:23][CH2:24][CH2:25][C:26]([CH3:38])([CH3:37])[C:27](OCC1C=CC=CC=1)=[O:28])=O)(C)(C)C>C1COCC1.CCCCC.C1(C)C=CC=CC=1>[Br:1][C:2]1[C:7]([CH:23]2[NH:22][C:27](=[O:28])[C:26]([CH3:38])([CH3:37])[CH2:25][CH2:24]2)=[C:6]([F:8])[... | 1 |
IC=1C=NNC1.BrCCOC1OCCCC1>>IC=1C=NN(C1)CCOC1OCCCC1 | 5 |
[CH2:1](Cl)/[CH:2]=[C:3](/[CH2:5][CH2:6][CH:7]=[C:8]([CH3:10])[CH3:9])\[CH3:4].C([N+]1([O-])CC[O:17]CC1)C.CN(C)C=O.S(=O)(=O)(O)O>C(OCC)(=O)C>[CH3:9][C:8](=[CH:7][CH2:6][CH2:5][C:3](=[CH:2][CH:1]=[O:17])[CH3:4])[CH3:10] | 1 |
COC(C1=CC(=C(C#N)C(=C1)C)C)OC>>COC(C1=CC(=C(C(=C1)C)CN)C)OC | 5 |
ClC1=NC=C(C(=N1)N[C@H]1CC(N2CCC[C@H]2C1)(C)C)F.NC=1C=CC(=C(C#N)C1)N1CCN(CC1)C(C)C>>N.CC1(N2CCC[C@H]2C[C@H](C1)NC1=NC(=NC=C1F)NC=1C=CC(=C(C#N)C1)N1CCN(CC1)C(C)C)C | 5 |
Cl.Cl.[CH2:3]([N:5]1[C:9]2=[N:10][CH:11]=[C:12]([C:21]([NH:23][NH2:24])=[O:22])[C:13]([NH:14][CH:15]3[CH2:20][CH2:19][O:18][CH2:17][CH2:16]3)=[C:8]2[CH:7]=[N:6]1)[CH3:4].CCN(C(C)C)C(C)C.[CH:34]1([C:37](Cl)=[O:38])[CH2:36][CH2:35]1>C1COCC1>[CH:34]1([C:37]([NH:24][NH:23][C:21]([C:12]2[C:13]([NH:14][CH:15]3[CH2:16][CH2:17... | 1 |
[CH3:1][O:2][C:3]([C:5]1[CH:13]=[C:12]2[C:8](C=CN2)=[CH:7][CH:6]=1)=[O:4].CI.[H-].[Na+].Cl.[CH3:19][N:20]([CH3:23])[CH:21]=O>>[CH3:1][O:2][C:3]([C:5]1[CH:6]=[C:7]2[C:19](=[CH:12][CH:13]=1)[N:20]([CH3:23])[CH:21]=[CH:8]2)=[O:4] | 2 |
[OH:1][C:2]1[CH:6]=[C:5]([N:7]2[C:15]3[CH:14]=[CH:13][N:12]=[CH:11][C:10]=3[N:9]=[CH:8]2)[S:4][C:3]=1[C:16]([O:18][CH3:19])=[O:17].[OH:20][C:21]1[CH:25]=[C:24]([N:26]2[C:30]3[CH:31]=[N:32][CH:33]=[CH:34][C:29]=3[N:28]=[CH:27]2)[S:23][C:22]=1[C:35]([O:37][CH3:38])=[O:36].C([O-])([O-])=O.[K+].[K+].Br[CH:46]([C:48]1[CH:53... | 1 |
[NH2:1][C@@H:2]1[CH2:7][CH2:6][C@H:5]([N:8]2[C:12]3[N:13]=[CH:14][N:15]=[C:16]([NH2:17])[C:11]=3[C:10]([C:18]3[CH:23]=[CH:22][CH:21]=[C:20]([O:24][CH2:25][C:26]4[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=4)[CH:19]=3)=[CH:9]2)[CH2:4][CH2:3]1.[CH3:32][S:33](Cl)(=[O:35])=[O:34].C(N(CC)CC)C>ClCCl>[NH2:17][C:16]1[C:11]2[C:10]([C... | 2 |
[C:1]1([NH:7][CH:8]2[CH2:13][CH2:12][N:11](C(OC(C)(C)C)=O)[CH2:10][CH2:9]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[ClH:21].CCO>>[ClH:21].[ClH:21].[C:1]1([NH:7][CH:8]2[CH2:13][CH2:12][NH:11][CH2:10][CH2:9]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1 | 2 |
ClC1=C(C(=O)OCC)C=CC(=C1)C(=O)NCC(C)O>ClCCl.CCN(CC)CC.C(C(=O)Cl)(=O)Cl.CSC>ClC1=C(C(=O)OCC)C=CC(=C1)C(=O)NCC(C)=O | 3 |
[CH3:1][S:2]([N:5]([S:7]([NH:10][C:11](=[O:15])OCC)(=[O:9])=[O:8])[CH3:6])(=[O:4])=[O:3].[NH2:16][C:17]1[N:22]=[C:21]([O:23][CH3:24])[CH:20]=[C:19]([O:25][CH3:26])[N:18]=1>ClC1C=CC=CC=1>[CH3:1][S:2]([N:5]([S:7]([NH:10][C:11]([NH:16][C:17]1[N:18]=[C:19]([O:25][CH3:26])[CH:20]=[C:21]([O:23][CH3:24])[N:22]=1)=[O:15])(=[O:... | 1 |
Cl.ClCC=1N=NN(C1)C.CC1=CC(=NO1)C1=CN=C2N1NC(C1=CC=CC=C21)=O>>CC1=CC(=NO1)C1=CN=C2N1N=C(C1=CC=CC=C21)OCC=2N=NN(C2)C | 5 |
C(C)OC(C)OC[C@H]1CC(C(N1CCCCCCC(=O)OC)=O)(F)F>CO[H].O.C1(=CC=C(C=C1)S(=O)(=O)O)C>ClCCl.CO | 3 |
C(=C)B1OC(C)(C)C(C)(C)O1.BrC1=CC(=CC(=C1)C(F)(F)F)C>C1CCCO1.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].C(C)(C)(C)P([C-]1C=CC=C1)C(C)(C)C.[CH-]1C(=CC=C1)P(C(C)(C)C)C(C)(C)C.[Fe+2]>C(=C)C1=CC(=CC(=C1)C(F)(F)F)C | 3 |
COCN(C[Si](C)(C)C)CC1=CC=CC=C1.C(C)OC(\C(=C\C1=CC=C(C=C1)Cl)\C)=O>>C(C)OC(=O)C1(CN(CC1C1=CC=C(C=C1)Cl)CC1=CC=CC=C1)C | 5 |
C1(=CC=C(C=C1)S(=O)(=O)Cl)C.C[C@H](CO)COC1OCCCC1>c1ccncc1>C[C@H](COS(=O)(=O)C1=CC=C(C=C1)C)COC1OCCCC1 | 3 |
Br[C:2]1[C:10]([Cl:11])=[CH:9][C:5]2[N:6]=[CH:7][O:8][C:4]=2[CH:3]=1.[NH2:12][C:13]1[CH:18]=[CH:17][C:16](B2OC(C)(C)C(C)(C)O2)=[CH:15][N:14]=1.[O-]P([O-])([O-])=O.[K+].[K+].[K+].CC(=O)OCC>C(#N)C.O1CCOCC1.O>[Cl:11][C:10]1[C:2]([C:16]2[CH:17]=[CH:18][C:13]([NH2:12])=[N:14][CH:15]=2)=[CH:3][C:4]2[O:8][CH:7]=[N:6][C:5]=2[C... | 1 |
C=CCCC(CCC=C)O>CC(=O)C.CC(=O)C.OS(=O)(=O)O.O=[Cr](=O)=O>C=CCCC(CCC=C)=O | 3 |
C(C)(=O)NC1=CC2=C(C(=NO2)C)C=C1.ICC=1N=C(OC1C)C1=CC=CC=C1>C1CCCO1.C(C)(C)[N-]C(C)C.[Li+]>C(C)(=O)NC1=CC2=C(C(=NO2)CCC=2N=C(OC2C)C2=CC=CC=C2)C=C1 | 3 |
S1C(=NC=C1)NC(OC1=CC=CC=C1)=O.NC1=CC=C(S1)SC1=CC=NC2=CC(=C(C=C12)C(=O)N)OC>>COC1=C(C=C2C(=CC=NC2=C1)SC=1SC(=CC1)NC(=O)NC=1SC=CN1)C(=O)N | 5 |
[N:1]1[CH:6]=[CH:5][C:4]([C:7]2[CH2:8][C:9]([C:12]([OH:14])=O)=[N:10][N:11]=2)=[CH:3][CH:2]=1.[NH2:15][C@H:16]([CH3:32])[CH2:17][N:18]1[CH:22]=[CH:21][C:20]([C:23]2[CH:30]=[CH:29][C:26]([C:27]#[N:28])=[C:25]([CH3:31])[CH:24]=2)=[N:19]1>>[C:27]([C:26]1[CH:29]=[CH:30][C:23]([C:20]2[CH:21]=[CH:22][N:18]([CH2:17][C@H:16]([... | 1 |
Cl[C:2]1[N:7]([CH2:8][C:9]2[CH:14]=[CH:13][C:12]([C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=3[C:21]3[N:25](C(C4C=CC=CC=4)(C4C=CC=CC=4)C4C=CC=CC=4)[N:24]=[N:23][N:22]=3)=[CH:11][CH:10]=2)[C:6](=[O:45])[N:5]([CH2:46][CH2:47][CH3:48])[C:4](=[O:49])[CH:3]=1.[CH2:50]([SH:57])[C:51]1[CH:56]=[CH:55][CH:54]=[CH:53][CH:52]=1.C... | 1 |
Cl[C:2]1[CH:7]=[CH:6][N:5]2[N:8]=[CH:9][C:10]([CH:11]=[O:12])=[C:4]2[N:3]=1.[F:13][C:14]1[CH:19]=[CH:18][C:17]([F:20])=[CH:16][C:15]=1[CH:21]1[CH2:25][CH2:24][CH2:23][NH:22]1.[F-].[K+].O>CS(C)=O>[F:13][C:14]1[CH:19]=[CH:18][C:17]([F:20])=[CH:16][C:15]=1[CH:21]1[CH2:25][CH2:24][CH2:23][N:22]1[C:2]1[CH:7]=[CH:6][N:5]2[N:... | 2 |
BrC(C)(C)C.BrC=1C(=CC2=C(OCCO2)C1)C(C(=O)OCC)O>>BrC=1C(=CC2=C(OCCO2)C1)C(C(=O)OCC)OC(C)(C)C | 5 |
[CH2:1]([NH:3][C:4]([CH:6]1[NH:19][CH:18]=[C:17]([C:20]([O:22][CH2:23][CH3:24])=[O:21])[C:9]2[NH:10][C:11]3[CH:12]=[CH:13][CH:14]=[CH:15][C:16]=3[C:8]=2[CH2:7]1)=[O:5])[CH3:2].[F:25][C:26]1[CH:34]=[CH:33][C:29]([C:30](Cl)=[O:31])=[CH:28][CH:27]=1>>[CH2:1]([NH:3][C:4]([CH:6]1[N:19]([C:30](=[O:31])[C:29]2[CH:33]=[CH:34][... | 1 |
Br[CH2:2][C:3]1[C:4]([C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=2)=[N:5][C:6]2[C:11]([C:12]=1[C:13]([NH:15][N:16]([C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1)[C:17]([O:19][CH3:20])=[O:18])=[O:14])=[CH:10][CH:9]=[CH:8][CH:7]=2.O.CCOC(C)=O.[CH3:40][S:41](C)=O>>[CH3:40][S:41][CH2:2][C:3]1[C:4]([C:27]2[CH:32]=[CH:31][... | 2 |
OS(O)(=O)=O.[NH2:6][C:7]1[N:11]([CH:12]2[CH2:16][CH2:15][CH2:14][CH2:13]2)[N:10]=[CH:9][C:8]=1[C:17]#[N:18].[NH4+].[OH-:20]>>[NH2:6][C:7]1[N:11]([CH:12]2[CH2:16][CH2:15][CH2:14][CH2:13]2)[N:10]=[CH:9][C:8]=1[C:17]([NH2:18])=[O:20] | 2 |
FC(C1=CC=C(CBr)C=C1)(F)F.NC1=NC(=C2NC(N(C2=N1)CC1=CC=C(C=C1)OC)=O)OCC1=CC=CC=C1>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>NC1=NC(=C2N(C(N(C2=N1)CC1=CC=C(C=C1)OC)=O)CC1=CC=C(C=C1)C(F)(F)F)OCC1=CC=CC=C1 | 3 |
FC(C=1C=C(CN)C=CC1)(F)F.ClC1=C(C=CC=C1)CN1C(=C(C(=C(C1=O)C(=O)NCC(=O)OCC)O)C(=O)OC)O>C(Cl)(Cl)(Cl)[H]>ClC1=C(C=CC=C1)CN1C(C(=C(C(=C1O)C(=O)NCC1=CC(=CC=C1)C(F)(F)F)O)C(=O)NCC(=O)O)=O | 3 |
II.Br[C:4]1[S:5][CH:6]=[CH:7][CH:8]=1.[F:9][C:10]1[CH:17]=[CH:16][C:13]([CH2:14]I)=[CH:12][CH:11]=1.FC1C=CC(CBr)=CC=1.[NH4+].[Cl-]>C1COCC1>[F:9][C:10]1[CH:17]=[CH:16][C:13]([CH2:14][C:4]2[S:5][CH:6]=[CH:7][CH:8]=2)=[CH:12][CH:11]=1 | 1 |
FC1=C(C=C(C#N)C=C1)C(=O)C1=CC2=CC=C(C=C2C=C1)O.Cl.Cl.CN(CCCl)C>>CN(CCOC=1C=C2C=CC(=CC2=CC1)C(=O)C=1C=C(C#N)C=CC1F)C | 5 |
[N+:1]([C:4]1[CH:5]=[C:6]([C:12]2[O:13][C:14]3[CH:20]=[CH:19][C:18](Br)=[CH:17][C:15]=3[N:16]=2)[CH:7]=[CH:8][C:9]=1[O:10][CH3:11])([O-:3])=[O:2].[Cl:22][C:23]1[CH:28]=[CH:27][C:26](B(O)O)=[CH:25][CH:24]=1>>[N+:1]([C:4]1[CH:5]=[C:6]([C:12]2[O:13][C:14]3[CH:20]=[CH:19][C:18]([C:26]4[CH:27]=[CH:28][C:23]([Cl:22])=[CH:24]... | 1 |
[CH3:1][S:2]([C:5]1[CH:6]=[C:7]([CH:9]=[C:10]([N+:12]([O-:14])=[O:13])[CH:11]=1)[NH2:8])(=[O:4])=[O:3].C(=O)([O-])O.[K+].[Cl:20][CH2:21][C:22](Cl)=[O:23].CC(C)=O.C(OC(C)C)(C)C>C(OCC)(=O)C.O>[Cl:20][CH2:21][C:22]([NH:8][C:7]1[CH:9]=[C:10]([N+:12]([O-:14])=[O:13])[CH:11]=[C:5]([S:2]([CH3:1])(=[O:4])=[O:3])[CH:6]=1)=[O:23... | 1 |
N1=CC(=C2N1C=CC=N2)C(=O)O.CC1=CNC2=NC=C(C=C21)C=2C=C1CCNCC1=C(C2)[C@H]2N(CCC2)C(=O)OC(C)(C)C>ClCCl.CCN(CC)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>CC1=CNC2=NC=C(C=C21)C=2C=C1CCN(CC1=C(C2)[C@H]2N(CCC2)C(=O)OC(C)(C)C)C(=O)C=2C=NN1C2N=CC=C1 | 3 |
CC(C(=O)O)C>C1CCCO1.C1(=CC=NC=C1)N(C)C.CO[H].C(C)(C)N=C=NC(C)C>C(C(C)C)(=O)O[C@H]1[C@@H](O[C@@]([C@H]1O)(CO[P@](=O)(OC1=CC=CC=C1)N[C@H](C(=O)OC)C)C#N)C1=CC=C2C(=NC=NN21)N | 3 |
O.[OH-].[Na+].C([CH:6]([CH2:10][CH2:11][CH2:12][CH3:13])[C:7]([OH:9])=[O:8])C.[N+]([O-])([O-])=O.[Nd+3:18].[N+]([O-])([O-])=O.[N+]([O-])([O-])=O.[C:27]1(C)C=CC=C[CH:28]=1>>[CH2:27]([O:9][C:7](=[O:8])[CH2:6][CH2:10][CH2:11][CH2:12][CH3:13])[CH3:28].[Nd:18] | 1 |
[CH3:1][C:2]1[CH:18]=[CH:17][C:5]([CH2:6][NH:7][C:8]([NH:10][CH:11]2[CH2:15][CH2:14][O:13][C:12]2=[O:16])=[O:9])=[CH:4][CH:3]=1.C[O-].[Na+].C(Cl)Cl.Cl>CO>[OH:13][CH2:14][CH2:15][CH:11]1[NH:10][C:8](=[O:9])[N:7]([CH2:6][C:5]2[CH:17]=[CH:18][C:2]([CH3:1])=[CH:3][CH:4]=2)[C:12]1=[O:16] | 1 |
C(C)I.COC1=CC=C(COCC(=O)NC2=NC=CC=C2)C=C1>N(C)(C)C=O.O.[H-].[Na+]>C(C)N(C(COCC1=CC=C(C=C1)OC)=O)C1=NC=CC=C1 | 3 |
C1(=NC(=CC=C1)C)C>BrN1C(CCC1=O)=O.C(Cl)(Cl)(Cl)Cl.CC(C)(C#N)/N=N/C(C)(C)C#N>BrCC1=NC(=CC=C1)C | 3 |
Cl[CH2:2][CH2:3][N:4]1[CH2:8][CH2:7][CH2:6][CH2:5]1.[OH:9][C:10]1[CH:17]=[CH:16][C:13]([CH:14]=[O:15])=[CH:12][CH:11]=1.C(=O)([O-])[O-].[K+].[K+]>CN(C=O)C.O>[N:4]1([CH2:3][CH2:2][O:9][C:10]2[CH:17]=[CH:16][C:13]([CH:14]=[O:15])=[CH:12][CH:11]=2)[CH2:8][CH2:7][CH2:6][CH2:5]1 | 1 |
CC=1C=C(C=CC1)N=C=O.NC=1C=C(C=CC1)C=1N(C2=CC=CC=C2C1)C(=O)N>C1CCCO1>CC=1C=C(C=CC1)NC(=O)NC=1C=C(C=CC1)C=1N(C2=CC=CC=C2C1)C(=O)N | 3 |
C(#N)C=1C=C(C=CC1)C1C(=C(C=2N(C1=O)C1=C(N2)C=CC=C1)C#N)C>P(=O)(Cl)(Cl)Cl>ClC1=C(C(=C(C=2N1C1=C(N2)C=CC=C1)C#N)C)C1=CC(=CC=C1)C#N | 3 |
[NH2:1][C:2]1[C:7]([C:8]([OH:10])=O)=[CH:6][C:5]([Cl:11])=[N:4][CH:3]=1.[CH3:12][NH2:13].[CH:14]1([N:19]2[CH2:24][CH2:23][CH:22]([O:25][C:26]3[CH:33]=[CH:32][C:29]([CH:30]=O)=[C:28]([O:34][CH3:35])[CH:27]=3)[CH2:21][CH2:20]2)[CH2:18][CH2:17][CH2:16][CH2:15]1>>[Cl:11][C:5]1[N:4]=[CH:3][C:2]2[N:1]=[C:30]([C:29]3[CH:32]=[... | 1 |
Br[C:2]1[N:3]=[C:4]2[N:10]=[CH:9][NH:8][C:5]2=[N:6][CH:7]=1.[CH:11]1([C:15]2[CH:20]=[CH:19][C:18](B(O)O)=[C:17]([F:24])[C:16]=2[O:25][CH3:26])[CH2:14][CH2:13][CH2:12]1.C(Cl)Cl.C(=O)(O)[O-].[Na+]>C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2].C(#N)C>[CH:11]1([C:15]2[CH:20... | 2 |
[N+](=O)([O-])C1=NC=CC=C1OC=1C=C(C=CC1)N1CCOCC1>>O1CCN(CC1)C=1C=C(OC=2C(=NC=CC2)N)C=CC1 | 5 |
C(N)(=O)[C@H]1N(CCC1)C(=O)OC(C)(C)C>ClCCl.C(O)([O-])=O.[Na+]>C(N)(=S)[C@H]1N(CCC1)C(=O)OC(C)(C)C | 3 |
[C:1]([O:5][C:6](=[O:29])[C:7]1[CH:12]=[C:11]([N:13]([S:20]([CH3:23])(=[O:22])=[O:21])[C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[CH:10]=[C:9](C2CCCC=2)[CH:8]=1)([CH3:4])([CH3:3])[CH3:2].C(OC(=O)C1C=C(N(S(C)(=O)=O)C2C=CC=CC=2)C=C([CH:53]2[CH2:57][CH2:56][CH:55]=[CH:54]2)C=1)(C)(C)C.C(OC(=O)C1C=C(N(S(C)(=O)=O)C2C=CC... | 2 |
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