smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C)=O.[N+](=O)([O-])C1=CC=C(C=C1)C1CCNCC1>>C(C)N1CCC(CC1)C1=CC=C(C=C1)[N+](=O)[O-] | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8]([Cl:27])[C:9]=1[C:10]1[S:11][C:12]2[C:13]([NH:19][C:20]3[CH:25]=[C:24]([CH3:26])[N:23]=[CH:22][N:21]=3)=[N:14][CH:15]=[CH:16][C:17]=2[N:18]=1)[C:5]#[N:6].[CH3:28][O-:29].[Na+].[Cl-].[NH4+:32].C[OH:34]>>[CH:28]([OH:34])=[O:29].[CH:28]([OH:34])=[O:29].[CH3:26][C:24]1[N:23]=[CH:22][N:... | 1 |
COC(C1=CC=C(C=C1)C(P(=O)(OC)OC)NC(=O)OC(C)(C)C)=O>O1CCOCC1.[OH-].[Li+]>C(C)(C)(C)OC(=O)NC(C1=CC=C(C(=O)O)C=C1)P(=O)(OC)OC | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([OH:9])[CH:6]=[CH:7][CH:8]=1.Br[C:11]1[S:12][CH:13]=[CH:14][N:15]=1>CN(C=O)C>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([O:9][C:11]2[S:12][CH:13]=[CH:14][N:15]=2)[CH:6]=[CH:7][CH:8]=1 | 1 |
Cl[CH2:2][C:3]1[CH:8]=[CH:7][C:6]([S:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)=[C:5]([CH3:16])[CH:4]=1.[C-:17]#[N:18].[Na+].[Cl-].[Na+]>>[C:17]([CH2:2][C:3]1[CH:8]=[CH:7][C:6]([S:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)=[C:5]([CH3:16])[CH:4]=1)#[N:18] | 1 |
[C-]#N.[Zn+2].[C-]#N.BrC=1C=NC=CC1COC=1C=NC(=NC1)N1CCN(CC1)C(=O)OC(C)(C)C>>C(#N)C=1C=NC=CC1COC=1C=NC(=NC1)N1CCN(CC1)C(=O)OC(C)(C)C | 5 |
[CH3:1][C:2]1([CH3:18])[C:11]2[C:6](=[CH:7][C:8]([C:12]#[CH:13])=[CH:9][CH:10]=2)[NH:5][CH:4]([O:14][CH:15]([CH3:17])[CH3:16])[CH2:3]1.I[C:20]1[CH:30]=[CH:29][C:23]([C:24]([O:26][CH2:27][CH3:28])=[O:25])=[CH:22][CH:21]=1>C(NCC)C.[Cu]I.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=... | 1 |
Cl[C:2]1[N:7]2[N:8]=[CH:9][CH:10]=[C:6]2[N:5]=[C:4]([NH:11][C:12](=[O:23])[C:13]2[CH:18]=[CH:17][C:16]([C:19]([OH:22])([CH3:21])[CH3:20])=[CH:15][CH:14]=2)[CH:3]=1.[N:24]1([CH:30]=[O:31])[CH2:29][CH2:28][NH:27][CH2:26][CH2:25]1>CN1C(=O)CCC1.CS(C)=O.CO>[CH:30]([N:24]1[CH2:29][CH2:28][N:27]([C:2]2[N:7]3[N:8]=[CH:9][CH:10... | 1 |
C(C)(C)(C)OC(NC=1SC2=C(N1)C(=CC(=C2)CO)C2=CC(=CC=C2)Cl)=O>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.BrN1C(CCC1=O)=O>C(C)(C)(C)OC(NC=1SC2=C(N1)C(=CC(=C2)CBr)C2=CC(=CC=C2)Cl)=O | 3 |
[F:1][C:2]([F:26])([F:25])[C:3]1[N:8]=[C:7]([O:9][CH:10]2[CH2:15][CH2:14][N:13]([C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17])[CH2:12][CH2:11]2)[CH:6]=[C:5]([CH:23]=[CH2:24])[N:4]=1.C[N+]1([O-])CC[O:31]CC1.[OH2:35]>CO.C(O)(C)(C)C.[Os](=O)(=O)(=O)=O>[OH:35][CH:23]([C:5]1[N:4]=[C:3]([C:2]([F:1])([F:25])[F:26])[... | 2 |
CC1CN(CCN1CC=1N=NC=CC1)C(=O)OC(C)(C)C>Cl.O1CCOCC1>Cl.CC1N(CCNC1)CC=1N=NC=CC1 | 3 |
[CH3:1][O:2][C:3](=[O:15])[C:4](=[O:14])[CH:5]([Cl:13])[C:6]1[CH:11]=[CH:10][C:9](F)=[CH:8][CH:7]=1.[CH3:16][O:17]C1C=C(C=CC=1)C=O.FC1C=CC(C=O)=CC=1>>[CH3:1][O:2][C:3](=[O:15])[C:4](=[O:14])[CH:5]([Cl:13])[C:6]1[CH:11]=[CH:10][CH:9]=[C:8]([O:17][CH3:16])[CH:7]=1 | 1 |
BrC=1C(=C(C=CC1)C1=NC(=C(C=O)C=C1)OC)Cl.FC(C(=O)O)(F)F.C1N(CC12CNC2)C(C)=O>CO[H].ClCCl.CCN(CC)CC.C(C)(=O)O.C(#N)[BH3-].[Na+]>BrC=1C(=C(C=CC1)C1=CC=C(C(=N1)OC)CN1CC2(CN(C2)C(C)=O)C1)Cl | 3 |
[Br:1][C:2]1[C:7]([CH3:8])=[CH:6][C:5]([OH:9])=[C:4]([O:10][CH3:11])[CH:3]=1.C1C(=O)N([Cl:19])C(=O)C1>C1COCC1>[Br:1][C:2]1[CH:3]=[C:4]([O:10][CH3:11])[C:5]([OH:9])=[C:6]([Cl:19])[C:7]=1[CH3:8] | 2 |
O=C(CN1N=C(C=C1C(=O)OCC)C(=O)OCC)C1=CC=C2C=CC=NC2=C1>>O=C1C=2N(C=C(N1)C1=CC=C3C=CC=NC3=C1)N=C(C2)C(=O)OCC | 5 |
Br[C:2]1[CH:11]=[CH:10][C:9]([N+:12]([O-:14])=[O:13])=[CH:8][C:3]=1[C:4]([O:6][CH3:7])=[O:5].[CH3:15][O:16][C:17]1[CH:22]=[CH:21][C:20]([CH3:23])=[CH:19][C:18]=1B(O)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)... | 2 |
C1(=CC=CC=C1)O.COC1=CC=C(C=C1)P(OCC)OCC>>COC1=CC=C(C=C1)P(OCC)OC1=CC=CC=C1 | 3 |
C(C1=CC=CC=C1)(=O)N=C=S.NC1=NC=C(C(=O)OCC)C=C1>CC(=O)C>C(C1=CC=CC=C1)(=O)NC(NC1=NC=C(C(=O)OCC)C=C1)=S | 3 |
N1(CCNCC1)CCN1CCOCC1.CC1=NC(=CC(=N1)Cl)N>>CC1=NC(=CC(=N1)N)N1CCN(CC1)CCN1CCOCC1 | 3 |
O[CH2:2][C:3]1[S:7][C:6]([C:8]2[CH:30]=[CH:29][C:11]([C:12]([NH:14][C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=3[NH:21][C:22](=[O:28])[O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:13])=[CH:10][CH:9]=2)=[N:5][CH:4]=1.CS(Cl)(=O)=O.[CH2:36]([N:38](CC)CC)[CH3:37].C(N)C.O1CCCC1>C(Cl)Cl>[CH2:36]([NH:38][CH2:2][C:3]1[S:7][C:6]... | 2 |
[CH3:1][O:2][C:3]1[CH:50]=[C:49]([O:51][CH3:52])[CH:48]=[CH:47][C:4]=1[CH2:5][N:6]([C:42]1[S:46][N:45]=[CH:44][N:43]=1)[S:7]([C:10]1[N:15]=[C:14]2[N:16](C(OC(C)(C)C)=O)[CH:17]=[C:18]([C:19]3[CH:24]=[CH:23][C:22]([C:25]([F:28])([F:27])[F:26])=[CH:21][C:20]=3[C:29]3[N:33]([CH3:34])[N:32]=[CH:31][CH:30]=3)[C:13]2=[CH:12][... | 1 |
[NH2:1][CH2:2][C:3]([N:5]([CH2:12][C:13](=[O:21])[N:14]1[CH2:20][CH2:19][CH2:18][CH2:17][CH2:16][CH2:15]1)[C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1)=[O:4].[CH3:22][C:23]1[CH:24]=[C:25]([N:29]=[C:30]=[O:31])[CH:26]=[CH:27][CH:28]=1>>[O:21]=[C:13]([N:14]1[CH2:20][CH2:19][CH2:18][CH2:17][CH2:16][CH2:15]1)[CH2:12][N:5]([C... | 1 |
ClC1=C(C(=O)O)C=CC(=N1)C(C)C>[HH].[Pd].C(C)O.O>C(C)(C)C1=NC=C(C(=O)O)C=C1 | 3 |
ClC=1C=CC(=NC1)C(C)O>C1(=CC=CC=C1)C.C1CCC2=NCCCN2CC1.C1=CC=C(C=C1)OP(=O)(N=[N+]=[N-])OC2=CC=CC=C2>N(=[N+]=[N-])C(C)C1=NC=C(C=C1)Cl | 3 |
[Cl-].O[NH3+].[C:4](=[O:7])([O-])[OH:5].[Na+].[F:9][C:10]1[CH:11]=[C:12]([C:45]2[C:46]([C:51]#[N:52])=[CH:47][CH:48]=[CH:49][CH:50]=2)[CH:13]=[C:14]([F:44])[C:15]=1[CH2:16][N:17]1[C:22]2[S:23][C:24]([CH2:26][C:27]([F:30])([F:29])[F:28])=[CH:25][C:21]=2[C:20](=[O:31])[N:19]([CH2:32][C:33]([C:35]2[CH:40]=[CH:39][CH:38]=[... | 1 |
C(O[N:9](C12C(C)(C)C1CCC(C)C2=O)[CH2:10][CH2:11][CH2:12][P:13]([CH2:16][CH2:17][CH2:18][CH3:19])(=[O:15])[OH:14])C1C=CC=CC=1.C1OC1C>Cl.CO>[NH2:9][CH2:10][CH2:11][CH2:12][P:13]([CH2:16][CH2:17][CH2:18][CH3:19])(=[O:14])[OH:15] | 1 |
N1=CC(=CC=C1)CCCCl>>N1=CC(=CC=C1)CCCS | 5 |
[CH3:1][C:2]([N:7]1[CH2:12][CH2:11][N:10]([CH2:13][C:14]2[S:22][C:21]3[C:20]([N:23]4[CH2:28][CH2:27][O:26][CH2:25][CH2:24]4)=[N:19][C:18]([Sn](CCCC)(CCCC)CCCC)=[N:17][C:16]=3[CH:15]=2)[CH2:9][CH2:8]1)([CH3:6])[C:3]([NH2:5])=[O:4].Br[C:43]1[C:52]2[C:47](=[CH:48][CH:49]=[CH:50][CH:51]=2)[N:46]=[CH:45][CH:44]=1>O1CCOCC1.S... | 1 |
[C:1]([C:3](=[C:7](SC)[NH:8][C:9]1[CH:14]=[CH:13][C:12]([N+:15]([O-:17])=[O:16])=[CH:11][CH:10]=1)[C:4]([NH2:6])=[O:5])#[N:2].O.[NH2:21][NH2:22]>C(O)C>[NH2:2][C:1]1[NH:22][N:21]=[C:7]([NH:8][C:9]2[CH:14]=[CH:13][C:12]([N+:15]([O-:17])=[O:16])=[CH:11][CH:10]=2)[C:3]=1[C:4]([NH2:6])=[O:5] | 1 |
ClC1=C(NC(=C1Cl)C)C(=O)N[C@@H]1[C@@H](CN(CC1)C=1C=C(C(=O)OCC)C(=CN1)C=O)OC>>ClC1=C(NC(=C1Cl)C)C(=O)N[C@@H]1[C@@H](CN(CC1)C1=NC=C(C(=O)O)C(=C1)C(=O)OCC)OC | 5 |
FC(C(=O)OCC)(C1=CCC(CC1)F)F>>FC(C(=O)OCC)(C1CCC(CC1)F)F | 5 |
[OH:1][C@@H:2]1[CH2:23][CH2:22][C@@:21]2([CH3:24])[C@@H:4]([CH2:5][CH2:6][C@@H:7]3[C@@H:20]2[C:19](=[O:25])[CH2:18][C@@:17]2([CH3:26])[C@H:8]3[CH2:9][CH2:10][C@@H:11]2[C:12](=[O:16])[CH2:13][O:14][CH3:15])[CH2:3]1.[C:27]1([CH3:37])[CH:32]=[CH:31][C:30]([S:33](Cl)(=[O:35])=[O:34])=[CH:29][CH:28]=1>N1C=CC=CC=1>[CH3:15][O... | 1 |
[CH3:1][C:2]1[CH:7]=[C:6]([CH2:8]O)[CH:5]=[CH:4][N:3]=1.[CH3:10][NH2:11]>Br>[CH3:10][NH:11][CH2:8][C:6]1[CH:5]=[CH:4][N:3]=[C:2]([CH3:1])[CH:7]=1 | 1 |
[OH:1][C@H:2]1[CH2:19][CH2:18][C@@:17]2([CH3:20])[C@@H:4]([CH2:5][CH2:6][C@:7]3([CH3:31])[C@@H:16]2[CH2:15][CH2:14][C@H:13]2[C@@:8]3([CH3:30])[CH2:9][CH2:10][C@@:11]3([C:27]([OH:29])=O)[CH2:23][CH2:22][C@@H:21]([C:24]([CH3:26])=[CH2:25])[CH:12]32)[C:3]1([CH3:33])[CH3:32].CCN=C=NCCCN(C)C.C1C=CC2N(O)N=NC=2C=1.C(N(CC)CC)C... | 2 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.ClC=1C=C(C=CC1)C=1C=CC2=C(NCCCC2)N1>C1CCCO1.CCN(CC)CC>ClC=1C=C(C=CC1)C=1C=CC2=C(N(CCCC2)C(=O)NC2=CC=NC=C2)N1 | 3 |
ClCCCC#C.COC1=C(C=C(C=C1SC=1NC2=NC=NC(=C2N1)N)OC)C1=CC=CC=C1>CC#N.N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>COC1=C(C=C(C=C1SC=1N(C2=NC=NC(=C2N1)N)CCCC#C)OC)C1=CC=CC=C1 | 3 |
C[O:2][C:3](=[O:36])[C:4]1[CH:9]=[CH:8][C:7]([O:10][CH2:11][CH2:12][C:13]2[N:14]=[C:15]([NH:18][C:19]([NH:21][C:22]3[CH:27]=[CH:26][C:25]([CH3:28])=[CH:24][C:23]=3[C:29]([CH:31]3[CH2:35][CH2:34][CH2:33][CH2:32]3)=[O:30])=[O:20])[S:16][CH:17]=2)=[CH:6][CH:5]=1>[Li+].[OH-]>[CH:31]1([C:29]([C:23]2[CH:24]=[C:25]([CH3:28])[... | 1 |
C(CCC)=C1C(N(C(S1)=O)CCCCSC1=CC=CC=2N1C(=CN2)Br)=O>CO[H].Cl>Cl.C(CCC)=C1C(N(C(S1)=O)CCCCSC1=CC=CC=2N1C(=CN2)Br)=O | 3 |
[CH2:1]([CH:3]1[CH2:8][CH2:7][CH2:6][CH:5]([CH2:9][CH3:10])[CH:4]1[NH2:11])[CH3:2]>[Pd]>[CH2:1]([C:3]1[CH:8]=[CH:7][CH:6]=[C:5]([CH2:9][CH3:10])[C:4]=1[NH2:11])[CH3:2] | 1 |
FC1=C(C(=O)O)C=C(C=C1)I.CN(\C=C/C(=O)OCC)C>>CN(C=C(C(=O)OCC)C(C1=C(C=CC(=C1)I)F)=O)C | 5 |
C([O:3][C:4]([C:6]1[C:7]([NH:15][C:16]2[CH:21]=[CH:20][C:19]([I:22])=[CH:18][C:17]=2[F:23])=[CH:8][C:9]2[N:10]([CH:12]=[CH:13][N:14]=2)[CH:11]=1)=[O:5])C.[OH-].[Na+].Cl>O1CCCC1>[F:23][C:17]1[CH:18]=[C:19]([I:22])[CH:20]=[CH:21][C:16]=1[NH:15][C:7]1[C:6]([C:4]([OH:5])=[O:3])=[CH:11][N:10]2[CH:12]=[CH:13][N:14]=[C:9]2[CH... | 2 |
Br[C:2]1[N:3]=[CH:4][C:5]2[N:6]([C:8]([C:11]3[CH:18]=[CH:17][C:14]([C:15]#[N:16])=[CH:13][CH:12]=3)=[CH:9][N:10]=2)[CH:7]=1.[CH2:19]([O:21][C:22]([C:24]1[CH:29]=[CH:28][C:27](B(O)O)=[CH:26][CH:25]=1)=[O:23])[CH3:20].C([O-])([O-])=O.[Na+].[Na+]>CN(C=O)C.O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C... | 2 |
OC[C@@H](CO[C@H]1C(N(CC1)C1CCN(CC1)C1=NC=C(C=N1)C(F)(F)F)=O)NC1=C(C(N(N=C1)CC1=CC=C(C=C1)OC)=O)C(F)(F)F>O.C(=O)(C(F)(F)F)O.FC(S(=O)(=O)O)(F)F>OC[C@@H](CO[C@H]1C(N(CC1)C1CCN(CC1)C1=NC=C(C=N1)C(F)(F)F)=O)NC1=C(C(NN=C1)=O)C(F)(F)F | 3 |
O1CCC(CC1)=O.BrC=1C=CC(=C(C1)C(C)=O)F>>BrC=1C=CC(=C(C1)C(CC1(CCOCC1)O)=O)F | 5 |
[Cl:1][C:2]1[C:3]([C:10]2[C:15]([F:16])=[CH:14][N:13]=[C:12]([O:17][CH3:18])[CH:11]=2)=[N:4][CH:5]=[C:6]([CH2:8]Cl)[N:7]=1.[CH:19]1([C@@H:22]([C:28]2[CH:33]=[CH:32][CH:31]=[C:30]([OH:34])[CH:29]=2)[CH2:23][C:24]([O:26][CH3:27])=[O:25])[CH2:21][CH2:20]1.C([O-])([O-])=O.[Cs+].[Cs+]>C(#N)C>[Cl:1][C:2]1[N:7]=[C:6]([CH2:8][... | 2 |
FC1(C(OC2=C(O1)C=CC(=C2)C#N)(F)F)F>S(O)(O)(=O)=O>FC1(C(OC2=C(O1)C=CC(=C2)C(=O)N)(F)F)F | 3 |
NC1CCN(CC1)C(=O)OC(C)(C)C.ClC1=NC=C(C=N1)C=1C=CC=2N(C1)C(=C(N2)CC)N(C=2SC(=C(N2)C2=CC=C(C=C2)F)C#N)C>CC#N.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)(C)(C)OC(=O)N1CCC(CC1)NC1=NC=C(C=N1)C=1C=CC=2N(C1)C(=C(N2)CC)N(C)C=2SC(=C(N2)C2=CC=C(C=C2)F)C#N | 3 |
C(C1=CC=CC=C1)(=O)Cl.C(C)(C)C(CO)C(CO)C(C)C>O.C1CCCO1.c1ccncc1>C(C1=CC=CC=C1)(=O)OCC(C(COC(C1=CC=CC=C1)=O)C(C)C)C(C)C | 3 |
CC1(C)C(C)(C)OB([C:9]2[CH:10]=[C:11]3[C:16](=[C:17]([C:19]([O:21][CH3:22])=[O:20])[CH:18]=2)[N:15]=[CH:14][CH:13]=[CH:12]3)O1.Br[C:25]([C:27]1[CH:28]=[N:29][CH:30]=[N:31][CH:32]=1)=[CH2:26].C([O-])([O-])=O.[Na+].[Na+]>CC(N(C)C)=O.C(OCC)(=O)C.C1(P([C-]2C=CC=C2)C2C=CC=CC=2)C=CC=CC=1.[C-]1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=C... | 2 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([OH:9])=[CH:5][CH:4]=1.C(=O)([O-])[O-].[K+].[K+].Cl[C:17]1[C:22]([CH3:23])=[CH:21][C:20]([N+:24]([O-:26])=[O:25])=[CH:19][C:18]=1[CH3:27]>CS(C)=O>[CH3:27][C:18]1[CH:19]=[C:20]([N+:24]([O-:26])=[O:25])[CH:21]=[C:22]([CH3:23])[C:17]=1[O:9][C:6]1[CH:7]=[CH:8][C:3]([O:2][CH3:1])=[CH:4][... | 1 |
FC1=C(C#N)C=CC(=C1)O.BrC[C@](C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C)(C)O>C([O-])([O-])=O.[K+].[K+].C(C)C(=O)C.[Cl-].C(C1=CC=CC=C1)[N+](CC)(CC)CC>C(#N)C1=C(C=C(OC[C@](C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C)(C)O)C=C1)F | 3 |
BrC=1C=CC(=C(C1)OC)I.CC(C)(C)S(=O)N=C1COC1>>BrC1=CC(=C(C=C1)C1(COC1)NS(=O)C(C)(C)C)OC | 5 |
[CH:1]([NH:4][CH2:5][C:6]1[CH:7]=[C:8]([CH:43]=[CH:44][CH:45]=1)[C:9]([NH:11][C:12]1[S:13][C:14]2[CH2:42][CH2:41][CH2:40][CH2:39][C:15]=2[C:16]=1[C:17]([NH:19][C:20]1[CH:25]=[CH:24][C:23]([CH2:26][CH2:27][CH2:28][C:29]2[CH:38]=[CH:37][C:32]([C:33]([O:35][CH3:36])=[O:34])=[CH:31][CH:30]=2)=[CH:22][CH:21]=1)=[O:18])=[O:1... | 1 |
FC1=C(C=CC(=C1)I)NC1=C(C2=C(C(N1C)=O)N=C(O2)C)C(=O)NOCCOC=C>CO[H].Cl>FC1=C(C=CC(=C1)I)NC1=C(C2=C(C(N1C)=O)N=C(O2)C)C(=O)NOCCO | 3 |
C(O[CH:10]1[C@@:14]([O:16][C:17](=[O:24])[C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)([CH3:15])[C@@H:13]([O:25][C:26](=[O:33])[C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=2)[C@@H:12]([CH2:34][O:35][C:36](=[O:43])[C:37]2[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=2)[O:11]1)(=O)C1C=CC=CC=1.[NH2:44][C:45]1[N:53]=[C:52]2[C:48... | 2 |
Cl.[N:2]1([CH2:8][CH2:9][CH2:10][O:11][C:12]2[CH:13]=[C:14]3[CH:20]=[C:19]([C:21]([OH:23])=O)[NH:18][C:15]3=[N:16][CH:17]=2)[CH2:7][CH2:6][CH2:5][CH2:4][CH2:3]1.[NH:24]1[CH2:28][CH2:27][CH2:26][CH2:25]1>>[N:2]1([CH2:8][CH2:9][CH2:10][O:11][C:12]2[CH:13]=[C:14]3[CH:20]=[C:19]([C:21]([N:24]4[CH2:28][CH2:27][CH2:26][CH2:2... | 1 |
FC=1C=C(C=C(C1)O)B(O)O.CN(C)CC=1C=C(C=CC1)C1=C(C=C2C=CC=CN12)C(C)N1N=C(C=2C1=NC=NC2N)I>>NC1=C2C(=NC=N1)N(N=C2C=2C=C(C=C(C2)F)O)C(C)C=2C=C1C=CC=CN1C2C2=CC(=CC=C2)CN(C)C | 5 |
[CH:1]1([N:7]([CH3:36])[C:8](=[O:35])[CH2:9][CH2:10][CH2:11][O:12][C:13]2[CH:14]=[C:15]3[C:20](=[CH:21][CH:22]=2)[N:19]=[C:18]([NH:23][C:24](=[O:26])[CH3:25])[N:17]([CH2:27][C:28]([O:30][C:31](C)(C)[CH3:32])=[O:29])[CH2:16]3)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.Br>C(OCC)(=O)C.C(O)C.C(O)(=O)C>[CH:1]1([N:7]([CH3:36])[C:8... | 1 |
C1(=CC=C(C=C1)S(=O)(=O)[O-])C.C[C@@H]1NC([C@H]1[NH3+])=O.C1(=CC=CC=C1)CCCCCOC(=O)N1C(C=CC=C1)=O>>C1(=CC=CC=C1)CCCCCOC(N[C@H]1[C@@H](NC1=O)C)=O | 5 |
[OH:1][CH2:2][CH2:3][NH:4][CH2:5][CH2:6][P:7](=[O:14])([O:11][CH2:12][CH3:13])[O:8][CH2:9][CH3:10].C([O-])([O-])=O.[K+].[K+].Br[CH2:22][C:23]([O:25][CH2:26][CH3:27])=[O:24]>C(#N)C>[CH2:12]([O:11][P:7]([CH2:6][CH2:5][N:4]([CH2:3][CH2:2][OH:1])[CH2:22][C:23]([O:25][CH2:26][CH3:27])=[O:24])([O:8][CH2:9][CH3:10])=[O:14])[C... | 1 |
NC1=NN(C(=C1C#N)C1=CC=C(C=C1)OC1=CC=CC=C1)[C@H]1CN(CCC1)C(=O)OC(C)(C)C>>NC1=NN(C(=C1C(N)=O)C1=CC=C(C=C1)OC1=CC=CC=C1)[C@H]1CN(CCC1)C(=O)OC(C)(C)C | 5 |
O.Cl.N1CCC(CC1)=O.Cl.ClC=1C=CC(=C(C1)NN)C>>Cl.ClC=1C=2C3=C(NC2C(=CC1)C)CCNC3 | 5 |
[CH3:1][C:2]1[S:6][C:5]([NH2:7])=[N:4][N:3]=1.C([O:10][C:11](=[O:17])[CH2:12][C:13](=O)[CH2:14]Br)C>CO>[CH3:1][C:2]1[S:6][C:5]2=[N:7][C:13]([CH2:12][C:11]([OH:17])=[O:10])=[CH:14][N:4]2[N:3]=1 | 1 |
C[O:2][C:3]([C:5]1[CH2:6][N:7]([C:18]([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19])[CH2:8][CH2:9][C:10]=1[C:11]1[CH:16]=[CH:15][C:14]([F:17])=[CH:13][CH:12]=1)=[O:4].[OH-].[Na+]>O1CCOCC1>[C:21]([O:20][C:18]([N:7]1[CH2:8][CH2:9][C:10]([C:11]2[CH:12]=[CH:13][C:14]([F:17])=[CH:15][CH:16]=2)=[C:5]([C:3]([OH:4])=[O:2])[... | 1 |
[F:1][C:2]([F:9])([F:8])[CH:3]([OH:7])[CH2:4][CH:5]=[CH2:6].[H-].[Na+].Br[CH2:13][C:14](=[CH2:20])[C:15]([O:17][CH2:18][CH3:19])=[O:16]>CN(C=O)C>[F:1][C:2]([F:9])([F:8])[CH:3]([O:7][CH2:20][C:14](=[CH2:13])[C:15]([O:17][CH2:18][CH3:19])=[O:16])[CH2:4][CH:5]=[CH2:6] | 2 |
[F:1][C:2]1[CH:8]=[C:7]([I:9])[CH:6]=[CH:5][C:3]=1[NH2:4].[Cl:10][C:11]1[CH:16]=[CH:15][C:14]([Cl:17])=[CH:13][C:12]=1[S:18](Cl)(=[O:20])=[O:19]>N1C=CC=CC=1>[Cl:10][C:11]1[CH:16]=[CH:15][C:14]([Cl:17])=[CH:13][C:12]=1[S:18]([NH:4][C:3]1[CH:5]=[CH:6][C:7]([I:9])=[CH:8][C:2]=1[F:1])(=[O:20])=[O:19] | 2 |
[ClH:1].Cl.[CH3:3][C:4]1[CH:5]=[CH:6][C:7](OS(C2C=CC=CC=2S(N(CC)C2CCN(CC3C=CC=CC=3)C2)(=O)=O)(=O)=O)=[C:8]([CH:18]=1)[O:9][CH2:10][CH2:11][CH2:12][O:13][NH:14][C:15](=[NH:17])[NH2:16].CC1C=C2C(NC(=O)C2=C(OCCCOC2C=CC=CC=2[O:70][S:71]([C:74]2[CH:79]=[CH:78][CH:77]=[CH:76][C:75]=2[S:80]([N:83]([CH2:96][CH3:97])[CH:84]2[CH... | 1 |
FC([C@@H](C=1C=NC(=CC1)NN)N1C[C@H](CC1)NC(OC(C)(C)C)=O)(F)F.COC[C@@H](C)OC1=CC=C2C=CC(=NC2=C1)C=O>CCO[H]>FC([C@@H](C=1C=CC=2N(C1)C(=NN2)C2=NC1=CC(=CC=C1C=C2)O[C@@H](COC)C)N2C[C@H](CC2)NC(OC(C)(C)C)=O)(F)F | 3 |
ClC1=C(OC=2C=C3C(NC(C3=CC2)=O)(C)C)C=CC(=C1)[N+](=O)[O-]>CO[H].[HH].C(C)(=O)OCC.[Pt]>NC1=CC(=C(OC=2C=C3C(NC(C3=CC2)=O)(C)C)C=C1)Cl | 3 |
C(C)OC1=CC(=C(CN2N=C(C3=CC=CC=C23)C2=NC=C(C(=N2)NC2=CC=NC=C2)OC)C(=C1)F)F>>C(C)OC1=CC(=C(CN2N=C(C3=CC=CC=C23)C2=NC=C(C(=N2)NC2=CC=NC=C2)O)C(=C1)F)F | 5 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N1[C@@H]2[C@H](C[C@H]1CO)CCC2>>C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N1[C@@H]2[C@H](C[C@H]1C=O)CCC2 | 5 |
Br[C:2]1[CH:26]=[CH:25][C:5]2[N:6]([C:21]([CH3:24])([CH3:23])[CH3:22])[C:7]([C:9]3[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=3[C:15]3[N:19]=[CH:18][N:17]([CH3:20])[N:16]=3)=[N:8][C:4]=2[CH:3]=1.[NH2:27][C:28]1[N:33]=[CH:32][C:31](B2OC(C)(C)C(C)(C)O2)=[CH:30][N:29]=1.C([O-])([O-])=O.[Na+].[Na+]>CN(C=O)C.CCOC(C)=O.C1C=CC([P]([... | 1 |
CC1CCNCC1.C[Sn](C)(C)Cl.O1C(=CC=C1)C=O.COC(C1=C(C=CC(=C1)C=1OC(=CC1)C=O)O)=O>C1CCCO1.C(CCC)[Li]>C[Sn](C1=CC=C(O1)C=O)(C)C | 3 |
C(#C)[C@@]1([C@@H](O[C@@H]([C@H]1O)CO)N1C(NC(C=C1)=O)=O)O.ClC1=CC=C(OP(=O)(OC2=C(C(=C(C(=C2F)F)F)F)F)NCC(=O)OC(C)C)C=C1>C1CCCO1.C(C)(C)(C)[Mg]Cl>ClC1=CC=C(OP(=O)(OC[C@H]2O[C@H]([C@@]([C@@H]2O)(O)C#C)N2C(NC(C=C2)=O)=O)NCC(=O)OC(C)C)C=C1 | 3 |
CC1=C(C=CC=C1)B(O)O.BrC1=CC=C2C(CCOC2=C1)=O>>CC1=C(C=CC=C1)C1=CC2=C(C(CCO2)=O)C=C1 | 5 |
FC(C=1C=CC2=C(SC(=C2Cl)C(=O)N2CC(C2)N2CCN(CC2)C(C(F)(F)F)=O)C1)(F)F>CO[H].CCN(CC)CC>ClC=1C2=C(SC1C(=O)N1CC(C1)N1CCNCC1)C=C(C=C2)C(F)(F)F | 3 |
CB1OB(OB(O1)C)C.C(C)(C)(C)OC(NCC=1N=CN2C1C=C(C=C2)Cl)=O>O.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(C)(C)(C)OC(NCC=1N=CN2C1C=C(C=C2)C)=O | 3 |
C(=O)([O-])[O-].[K+].[K+].COCCOC.Cl[C:14]1[CH:19]=[CH:18][C:17](C(F)(F)F)=[CH:16][N:15]=1.F[C:25]1[CH:30]=[CH:29][C:28](B(O)O)=[CH:27][CH:26]=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)C2C=CC=CC=2)=CC=1>[C:... | 2 |
BrC1=NC=C(N=C1)I.C(C1=CC=CC=C1)NC(=O)C1=C(N=C(S1)Br)C>>C(C1=CC=CC=C1)NC(=O)C1=C(N=C(S1)C1=NC=C(N=C1)Br)C | 5 |
CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)F>>C(C)(C)(C)OC(=O)N1CCC(CC1)(F)C(N)=O | 5 |
ClC=1C=CC(=NC1)C1=NN(C=C1)C>CC#N.ClCCl.BrN1C(CCC1=O)=O>BrC=1C(=NN(C1)C)C1=NC=C(C=C1)Cl | 3 |
Cl.CON1CCNNCC1.ClC1=CC(=C(C(=C1)C)C(C(=O)N)C(=O)N)C>>ClC1=CC(=C(C(=C1)C)C1C(N2N(CCN(CC2)OC)C1=O)=O)C | 5 |
C[O:2][C:3](=O)[C:4]1[CH:9]=[C:8]([Cl:10])[CH:7]=[CH:6][C:5]=1[F:11].O.[NH2:14][NH2:15]>C(O)C>[Cl:10][C:8]1[CH:7]=[CH:6][C:5]([F:11])=[C:4]([CH:9]=1)[C:3]([NH:14][NH2:15])=[O:2] | 2 |
C(C)I.C(C)OC(=O)C1CCN(CC1)C(=O)OCC1=CC=CC=C1>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+]>CC1(CCN(CC1)C(=O)OCC1=CC=CC=C1)C(=O)OCC | 3 |
[OH:1][C:2]1[CH:11]=[C:10]2[C:5]([CH:6]=[CH:7][C:8](=[O:12])[O:9]2)=[CH:4][CH:3]=1.C(NCC)(C)C.[CH3:19][O:20][CH2:21]Cl.CCCCCC.C(OCC)(=O)C>CN(C)C=O>[CH3:19][O:20][CH2:21][O:1][C:2]1[CH:11]=[C:10]2[C:5]([CH:6]=[CH:7][C:8](=[O:12])[O:9]2)=[CH:4][CH:3]=1 | 1 |
[OH-].[K+].N(N(C)[C:6](N)=O)=O.[N+](=C)=[N-].[CH3:13][O:14][C:15]([C@@:17]1([NH:22][C:23]([O:25][C:26]([CH3:29])([CH3:28])[CH3:27])=[O:24])[CH2:19][C@H:18]1[CH:20]=[CH2:21])=[O:16]>CCOC(C)=O.CC([O-])=O.CC([O-])=O.[Pd+2].C(OCC)C>[CH3:13][O:14][C:15]([C@@:17]1([NH:22][C:23]([O:25][C:26]([CH3:29])([CH3:28])[CH3:27])=[O:24... | 2 |
C[Si]([N-:5][Si](C)(C)C)(C)C.[Li+].[I:11][C:12]1[CH:13]=[C:14]([CH:17]=[CH:18][C:19]=1[CH3:20])[C:15]#[N:16].O.Cl>O1CCCC1>[I:11][C:12]1[CH:13]=[C:14]([C:15](=[NH:5])[NH2:16])[CH:17]=[CH:18][C:19]=1[CH3:20] | 1 |
C1(=CC=CC=C1)[Mg]Cl.N1C=C(C=2C1=CN=CC2)C=O>>C1(=CC=CC=C1)C(O)C1=CNC2=CN=CC=C21 | 5 |
C(C)OC=C(C(=O)OCC)C(=O)OCC.ClC=1C(=C(C=CC1)NNC(C)=O)F>P(=O)(Cl)(Cl)Cl>ClC=1C(=C(C=CC1)N1N=C(C(=C1)C(=O)OCC)O)F | 3 |
CS(=O)(=O)Cl.Cl.FC1=C(C=CC(=C1)F)N1N=C(CC1C1=CC=C(C=C1)N1CCNCCC1)C(O)(C(F)(F)F)C(F)(F)F>>FC1=C(C=CC(=C1)F)N1N=C(CC1C1=CC=C(C=C1)N1CCN(CCC1)S(=O)(=O)C)C(O)(C(F)(F)F)C(F)(F)F | 5 |
C(C1=CC=CC=C1)N1C=NC2=C1C=CC=C2>O.C1CCCO1.C(CCC)[Li]>C(C1=CC=CC=C1)N1C(=NC2=C1C=CC=C2)C(=O)O | 3 |
[F:1][C:2]([F:7])([F:6])[C:3]([OH:5])=[O:4].C(OC1C=C(C=CC=1)C(C1C2C(=CC(OC)=C(OC)C=2)C(CC(O)=O)=CN=1)=O)(C)C.[CH:38]([O:41][C:42]1[CH:43]=[C:44]([CH:65]=[CH:66][CH:67]=1)[C:45]([C:47]1[C:56]2[C:51](=[CH:52][C:53]([O:59][CH3:60])=[C:54]([O:57][CH3:58])[CH:55]=2)[C:50]([CH2:61][C:62]([NH2:64])=[O:63])=[CH:49][N:48]=1)=[O... | 1 |
C(N1[C:12]2[C:7](=[CH:8]C=CC=2)[C:6](=O)C1=O)CC.[Cl:15][C:16]1[CH:17]=[C:18]2[C:22](=[CH:23][CH:24]=1)[NH:21][C:20](=[O:25])[C:19]2=[O:26].BrCC(C)C>>[Cl:15][C:16]1[CH:17]=[C:18]2[C:22](=[CH:23][CH:24]=1)[N:21]([CH2:6][CH:7]([CH3:12])[CH3:8])[C:20](=[O:25])[C:19]2=[O:26] | 1 |
ClC1=C(C=C(C(=O)O)C=C1)NC(=O)C1=CC2=C(N=C(N=C2)OC)NC1=O.NC(CCNC(OC(C)(C)C)=O)C1CCCCC1>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(CCNC(OC(C)(C)C)=O)C2CCCC2)C=C1)NC(=O)C1=CC2=C(N=C(N=C2)OC)NC1=O | 3 |
Cl[C:2]1[N:7]=[C:6]([NH:8][CH2:9][CH2:10][CH2:11][N:12]2[CH2:17][CH2:16][O:15][CH2:14][CH2:13]2)[C:5]([C:18]#[N:19])=[CH:4][N:3]=1.[O:20]1[CH2:24][CH2:23][CH2:22][CH:21]1[CH2:25][NH:26][S:27]([C:30]1[CH:36]=[CH:35][C:33]([NH2:34])=[CH:32][CH:31]=1)(=[O:29])=[O:28].Cl>CC(O)CC>[C:18]([C:5]1[C:6]([NH:8][CH2:9][CH2:10][CH2... | 1 |
Cl[C:2]1[CH:3]=[C:4]([NH:8][C:9]2[CH:10]=[CH:11][C:12]3[N:13]([C:15]([CH2:18][C:19]4[CH:20]=[C:21]5[C:26](=[CH:27][CH:28]=4)[N:25]=[CH:24][CH:23]=[CH:22]5)=[CH:16][N:17]=3)[N:14]=2)[CH:5]=[CH:6][CH:7]=1.NC1C=CC=CC=1.ClC1C=C(C=CC=1)N>>[C:4]1([NH:8][C:9]2[CH:10]=[CH:11][C:12]3[N:13]([C:15]([CH2:18][C:19]4[CH:20]=[C:21]5[... | 1 |
BrC=1C=2N(C=C(C1)OC)N=CC2CC#N.COC1=CC=C(C=N1)CN1C2CN(CC1C2)C2=NC=C(C=C2)B2OC(C(O2)(C)C)(C)C>O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>COC=1C=C(C=2N(C1)N=CC2CC#N)C=2C=NC(=CC2)N2CC1N(C(C2)C1)C... | 3 |
[CH3:1][N:2]([CH3:6])[CH2:3][CH2:4][OH:5].[F:7][C:8]1([F:42])[O:12][C:11]2[CH:13]=[CH:14][C:15]([C:17]3([C:20]([NH:22][C:23]4[N:24]=[C:25]([C:33]5[CH:34]=[C:35]([CH:39]=[CH:40][CH:41]=5)[C:36](Cl)=[O:37])[C:26]5[C:31]([CH:32]=4)=[CH:30][CH:29]=[CH:28][CH:27]=5)=[O:21])[CH2:19][CH2:18]3)=[CH:16][C:10]=2[O:9]1>ClCCl>[F:4... | 1 |
[NH2:1][C:2]1[CH:7]=[C:6]([CH:8]([CH3:10])[CH3:9])[C:5]([NH:11]S(C2C=CC(C)=CC=2)(=O)=O)=[C:4]([CH:22]([CH3:24])[CH3:23])[CH:3]=1.Br[CH2:26][CH2:27][O:28][CH2:29][CH2:30]Br.C(N(CC)C(C)C)(C)C.CN1CCCC1>C(OCC)(=O)C>[CH:22]([C:4]1[CH:3]=[C:2]([N:1]2[CH2:30][CH2:29][O:28][CH2:27][CH2:26]2)[CH:7]=[C:6]([CH:8]([CH3:9])[CH3:10]... | 1 |
FC=1C=C(C=CC1F)N=C=S.N(N)C(C(=O)NC=1C=CC(=NC1)OC1CCC(CC1)(C(=O)OCC)C)=O>>FC=1C=C(C=CC1F)NC1=NN=C(O1)C(=O)NC=1C=CC(=NC1)OC1CCC(CC1)(C(=O)OCC)C | 5 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.