smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C1=CC=CC=C1)(=S)N.ClCC(=O)CCl>C1(=CC=CC=C1)C.O>ClCC=1N=C(SC1)C1=CC=CC=C1 | 3 |
C(C)OC(=O)C=1C(=C2N(N=CC(=C2NC2=CC(=C(C=C2)OC2=CC=CC=C2)COC2OCCCC2)C#N)C1)C>>C(C)OC(=O)C=1C(=C2N(N=CC(=C2NC2=CC(=C(C=C2)OC2=CC=CC=C2)CO)C#N)C1)C | 5 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([O:14][C:15]2[C:16](C(O)=O)=[N:17][N:18]([C:22]3[CH:27]=[CH:26][C:25]([Cl:28])=[C:24]([Cl:29])[CH:23]=3)[C:19](=[O:21])[CH:20]=2)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].P([N:49]=[N+]=[N-])(=O)(OC1C=CC=CC=1)OC1C=CC=CC=1.C[Si](C)(C)CCO>O1CCOCC1>[NH2:49][C:16]1[C:15... | 2 |
C(C=C)(=O)OCC.CN1N=CC=C1B1OC(C(O1)(C)C)(C)C>O.O1CCOCC1.C(O)([O-])=O.[Na+].Cl[Rh].Cl[Rh].C1CC=CCCC=C1.C2CC=CCCC=C2>CN1N=CC=C1CCC(=O)OCC | 3 |
NC=1C=NC=C(C1)Cl>O.Cl.[OH-].[K+].O.O.[Sn](Cl)Cl.[N+](=O)([O-])[O-].[Na+]>ClC=1C=NC=C(C1)NN | 3 |
N1N=CC(=C1)C1=CC=C(C=C1)NC=1C2=C(N=C(N1)Cl)SC=C2.C(CC)NC(COC1=CC(=CC=C1)B1OC(C(O1)(C)C)(C)C)=O>O.O1CCOCC1.CS(=O)C.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>N1N=CC(=C1)C1=CC=C(C=C1)NC=1C2=C(N=C(N1)C=1... | 3 |
CN([CH:4]=[O:5])C.O=P(Cl)(Cl)[Cl:8].[CH2:11]([N:18]1[CH2:23][CH2:22][C:21](=O)[C:20]([CH3:26])([CH3:25])[CH2:19]1)[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1.C([O-])(=O)C.[Na+]>C(Cl)Cl>[CH2:11]([N:18]1[CH2:19][C:20]([CH3:26])([CH3:25])[C:21]([Cl:8])=[C:22]([CH:4]=[O:5])[CH2:23]1)[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14]... | 1 |
COC1=CC=C(C=C1)C(OC[C@]1([C@H]([C@@H]([C@@H](O1)N1C(NC(C(=C1)F)=O)=O)F)O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=C(C=C1)OC>O.C(C)(=O)O>[Si](C)(C)(C(C)(C)C)O[C@H]1[C@@H]([C@@H](O[C@]1(CO)CO[Si](C)(C)C(C)(C)C)N1C(NC(C(=C1)F)=O)=O)F | 3 |
N[C@H](CN(C[C@@H](C)O)CC1=CC=CC=C1)C>C1CCCO1.N(=NC(=O)OC(C)C)C(=O)OC(C)C.C=1C=CC(=CC1)C=2C3=CC=C(N3)C(=C4NC(=C(C5=NC(=C(C=6C=CC2N6)C=7C=CC=CC7)C=C5)C=8C=CC=CC8)C=C4)C=9C=CC=CC9>C(C1=CC=CC=C1)N1C[C@@H](N[C@H](C1)C)C | 3 |
C(C1=CC=CC=C1)N1CC(CCC1)NC=1C=C2C=NNC2=CC1>CCO[H].[Pd].C(=O)[O-].[NH4+]>N1CC(CCC1)NC=1C=C2C=NNC2=CC1 | 3 |
CC1(C)O[C@H](C(C2C=CC=CC=2)(C2C=CC=CC=2)O)[C@@H](C(C2C=CC=CC=2)(C2C=CC=CC=2)O)O1.C([Zn][CH2:39][CH3:40])C.[F:41][C:42]1[CH:43]=[C:44]([CH:47]=[CH:48][C:49]=1[O:50][C:51]([F:54])([F:53])[F:52])[CH:45]=[O:46].[Cl-].[NH4+]>CCCCCC.CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4].C(OCC)(=O)C.O>[F:41][C:42]1[CH:43]=[C:44]([C@H... | 2 |
[CH2:1]([O:8][C:9](=[O:24])[NH:10][C@H:11]1[CH2:16][CH2:15][CH2:14][C@@H:13]([N:17]2[CH2:22][CH2:21][N:20]([CH3:23])[CH2:19][CH2:18]2)[CH2:12]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(OC(C)C)(=O)C.C1(C)C=CC=CC=1.[C@:39]12([CH2:49][S:50]([OH:53])(=[O:52])=[O:51])[C:46]([CH3:48])([CH3:47])[CH:43]([CH2:44][CH2:45]1)[CH... | 1 |
COC1CCNCC1.C(C)(C)(C)C1=NN(C(=C1)NC(=O)N[C@H]1CC[C@H](C2=CC=CC=C12)OC=1C=CC=2N(C1)C(=NN2)N2[C@H](CCCC2)C)C=2C=C(COS(=O)(=O)C)C=CC2>C1CCCO1.C(C)(C)N(C(C)C)CC>C(=O)O.C(C)(C)(C)C=1C=C(N(N1)C1=CC(=CC=C1)CN1CCC(CC1)OC)NC(=O)N[C@H]1CC[C@H](C2=CC=CC=C12)OC=1C=CC=2N(C1)C(=NN2)N2[C@H](CCCC2)C | 3 |
C1COCCN1.ClC=1C(=NC(=NC1F)F)F>>ClC=1C(=NC(=NC1F)F)N1CCOCC1 | 5 |
C[O:2][C:3](=O)[C:4]1[CH:9]=[CH:8][C:7]([O:10][CH2:11][C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][N:13]=2)=[CH:6][C:5]=1[CH3:18].[H-].C([Al+]CC(C)C)C(C)C.[C@H](O)(C([O-])=O)[C@@H](O)C([O-])=O.[Na+].[K+].C(OCC)C>C1(C)C=CC=CC=1>[CH3:18][C:5]1[CH:6]=[C:7]([O:10][CH2:11][C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][N:13]=2)[CH:8]=[CH:9]... | 1 |
C1(CC1)CN.ClC1=NC=CC(=N1)C(F)(F)F>>C1(CC1)CNC1=NC=CC(=N1)C(F)(F)F | 5 |
COC1=CC=C(C=C1)C#CCO>C1CCCO1.ClCCl.CCN(CC)CC.[Br-].[Li+]>BrCC#CC1=CC=C(C=C1)OC | 3 |
ClC1=NC=CC=C1[N+](=O)[O-]>>COC1=NC=CC=C1[N+](=O)[O-] | 5 |
FC1=CC=C(C=C1)C=1SC=CC1.ClC1=C(C(=O)Cl)C=C(C=C1)Br>>BrC=1C=CC(=C(C1)C(=O)C=1SC(=CC1)C1=CC=C(C=C1)F)Cl | 5 |
C(CC(=O)C)(=O)OC(C)(C)C.C(CCCCC)(=O)N1C(C1)C>C1CCCO1.C(CCC)[Li].CCCCCC>O=C(CC(=O)OC(C)(C)C)CC(CCCCC)=O | 3 |
C(C)(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H](C1)C.BrC1=CC=C(C(=N1)N)C>O.ClCCl.c1ccncc1>BrC1=CC=C(C(=N1)NC(=O)[C@H]1N(C[C@H](C1)C)C(=O)OC(C)(C)C)C | 3 |
C(C)(C)(C)OC(=O)N1CCC(CC1)=O.N(=[N+]=[N-])C[C@@H]1[C@H](CCCC1)N>CO[H].C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>N(=[N+]=[N-])C[C@@H]1[C@H](CCCC1)NC1CCN(CC1)C(=O)OC(C)(C)C | 3 |
CN.CN(C)CC1=CC=CC(=N1)SCCNC(=C[N+](=O)[O-])SC>CCO[H]>CN(C)CC1=CC=CC(=N1)SCCNC(=C[N+](=O)[O-])NC | 3 |
C(N(CC)CC)C.CS([Cl:12])(=O)=O.O[CH2:14][C:15]1[C:16]([CH3:60])=[N:17][C:18]([CH3:59])=[CH:19][C:20]=1[O:21][CH2:22][C:23]1[CH:28]=[CH:27][C:26]([C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][C:30]=2[C:35]2[N:36]=[N:37][N:38]([C:40]([C:53]3[CH:58]=[CH:57][CH:56]=[CH:55][CH:54]=3)([C:47]3[CH:52]=[CH:51][CH:50]=[CH:49][CH:48]=3)[C... | 1 |
O1C(=CC=C1)[C@H]1[C@@H](C1)C(=O)N(C)OC>CCO[H].C(C)(=O)OCC.[OH-].[K+]>O1C(=CC=C1)[C@H]1[C@@H](C1)C(=O)O | 3 |
[CH2:1]([O:3][C@H:4]1[CH2:9][CH2:8][C@H:7]([N:10]2[CH2:15][CH2:14][CH:13]([NH:16][C:17]3[C:18]([NH2:24])=[CH:19][CH:20]=[C:21]([F:23])[CH:22]=3)[CH2:12][CH2:11]2)[CH2:6][CH2:5]1)[CH3:2].C(N(C(C)C)CC)(C)C.[Cl:34][C:35](Cl)([O:37]C(=O)OC(Cl)(Cl)Cl)Cl.C([O-])(O)=O.[Na+]>ClCCl>[ClH:34].[CH2:1]([O:3][C@H:4]1[CH2:9][CH2:8][C... | 2 |
[NH2:1][C:2]1[NH:6][N:5]=[C:4]([NH:7][C:8]2[CH:13]=[CH:12][C:11]([N+:14]([O-:16])=[O:15])=[CH:10][CH:9]=2)[C:3]=1[C:17]#[N:18].C(=O)([O-])[O-:20].[K+].[K+].OO>CS(C)=O>[NH2:1][C:2]1[NH:6][N:5]=[C:4]([NH:7][C:8]2[CH:9]=[CH:10][C:11]([N+:14]([O-:16])=[O:15])=[CH:12][CH:13]=2)[C:3]=1[C:17]([NH2:18])=[O:20] | 1 |
[NH2:1][C:2]1[C:10]([OH:11])=[CH:9][C:5]([C:6]([OH:8])=[O:7])=[C:4]([NH:12][C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][C:14]=2[F:19])[C:3]=1[F:20].[C:21]1(C)C=CC(S([O-])(=O)=O)=CC=1.[NH+]1C=CC=CC=1.S(=O)(=O)(O)O.S1(CCCC1)(=O)=O.C(OC)(=O)C.COC(OC)OC>C(OCC)(=O)C.CN1C(=O)N(C)CCC1.CN(P(N(C)C)(N(C)C)=O)C.CS(C)=O.CCOCC.C(O)(=O)C.C... | 2 |
CC1(OB(OC1(C)C)C=1C=NNC1)C.BrC1=CC=2NC(NC(C2S1)=O)(C)C>>CC1(NC(C2=C(N1)C=C(S2)C=2C=NNC2)=O)C | 5 |
CC1=NNC(=C1)C.ClC1=C(C#N)C=CC(=C1)F>N(C)(C)C=O.[H-].[Na+]>ClC1=C(C#N)C=CC(=C1)N1N=C(C=C1C)C | 3 |
ClC1=CC=C2C(=C1)NC(C21C(NC(CC1C1=CC(=CC=C1)Cl)=O)C1=C(C=CC(=C1)Cl)OC1=CC=C(C=C1)[N+](=O)[O-])=O>>NC1=CC=C(OC2=C(C=C(C=C2)Cl)C2NC(CC(C23C(NC2=CC(=CC=C23)Cl)=O)C2=CC(=CC=C2)Cl)=O)C=C1 | 5 |
C(C1=CC=CC=C1)Br.C(C)(=O)OC1=C(C(=O)OC)C=C(C(=C1)C(Br)Br)Br>>BrC=1C(=CC(=C(C(=O)OCC2=CC=CC=C2)C1)OCC1=CC=CC=C1)C=O | 5 |
C[O-].[Na+].[C:4]([CH2:6][C:7]([O:9][CH3:10])=[O:8])#[N:5].[F:11][C:12]1[CH:17]=[C:16]([F:18])[C:15]([F:19])=[CH:14][C:13]=1[CH:20]=[CH:21][C:22]([O:24][CH2:25]C)=[O:23]>CO>[C:4]([CH:6]([CH:20]([C:13]1[CH:14]=[C:15]([F:19])[C:16]([F:18])=[CH:17][C:12]=1[F:11])[CH2:21][C:22]([O:24][CH3:25])=[O:23])[C:7]([O:9][CH3:10])=[... | 1 |
COC(CCCCCCN1[C@H](CCC1=O)C=O)=O.O=C(CP(OC)(OC)=O)CCCCC1=CC=CC=C1>>O=C1N([C@H](CC1)\C=C\C(CCCCC1=CC=CC=C1)=O)CCCCCCC(=O)OC | 5 |
C(C1=CC=CC=C1)[Mg]Cl.Cl[Si]([Si](C)(C)Cl)(C)C>>C(C1=CC=CC=C1)[Si]([Si](C)(C)Cl)(C)C | 5 |
BrC=1C=NC=CC1.OC1=CC=C(C(=O)OCC2=CC=CC=C2)C=C1>>N1=CC(=CC=C1)OC1=CC=C(C(=O)OCC2=CC=CC=C2)C=C1 | 5 |
ClC1=CC(=C(C=C1Cl)/C(/C1C2CN(CC1C2)C(=O)OC(C)(C)C)=N/S(=O)C(C)(C)C)OCC=C>>ClC1=CC(=C(C=C1Cl)C(C1C2CN(CC1C2)C(=O)OC(C)(C)C)NS(=O)C(C)(C)C)OCC=C | 5 |
[H-].[Na+].[NH2:3][CH:4]1[CH2:7][CH:6]([OH:8])[CH2:5]1.[CH2:9]([O:16][C:17]1[C:26]2[C:21](=[CH:22][C:23](F)=[C:24]([Cl:27])[CH:25]=2)[CH:20]=[CH:19][N:18]=1)[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1>CC(N(C)C)=O>[CH2:9]([O:16][C:17]1[C:26]2[C:21](=[CH:22][C:23]([O:8][CH:6]3[CH2:7][CH:4]([NH2:3])[CH2:5]3)=[C:24]([Cl... | 1 |
O1C=NC=C1.FC(C=1C=C(C=CC1)\C=N\C(OC(C)(C)C)=O)(F)F>C1CCCO1.C(CCC)[Li]>O1C(=NC=C1)C(C1=CC(=CC=C1)C(F)(F)F)NC(OC(C)(C)C)=O | 3 |
C1NCCC2CCCCC12.CS(=O)Cl>ClCCl.CCN(CC)CC>CS(=O)N1CC2CCCCC2CC1 | 3 |
[C:1]1([N:7]([C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[C:8](Cl)=[O:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[NH2:17][C:18]1[CH:23]=[CH:22][N:21]=[CH:20][CH:19]=1.C(Cl)(Cl)Cl>C(N(CC)CC)C>[C:1]1([N:7]([C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[C:8]([NH:17][C:18]2[CH:23]=[CH:22][N:21]=[CH:20][CH:19]=2)=[O:9])[CH:6... | 1 |
C(CCCC)(=O)Cl.ClC1=NC(=C(C(=C1N)NCCOC1=CC=CC=C1)C)C>>ClC1=NC(=C(C(=C1NC(CCCC)=O)NCCOC1=CC=CC=C1)C)C | 5 |
[N+](=O)([O-])C=1C=C(C(=[N+](C1)[O-])C(=O)OCC)C(=O)OCC>[Fe].C(C)(=O)O>NC=1C=C(C(=NC1)C(=O)OCC)C(=O)OCC | 3 |
N[C@H]1CC[C@H](C2=CC=CC=C12)O.FC=1C=CC=2N(C1)C(=NN2)N2CCN(CC2)CCO[Si](C(C)C)(C(C)C)C(C)C>N(C)(C)C=O.[H-].[Na+]>C(C)(C)[Si](OCCN1CCN(CC1)C1=NN=C2N1C=C(C=C2)O[C@@H]2CC[C@@H](C1=CC=CC=C21)N)(C(C)C)C(C)C | 3 |
CO[C@@H]1CC[C@H](CC1)C1=CC(=C(C(=O)OC)C=C1)C>>CO[C@@H]1CC[C@H](CC1)C1=CC(=C(C=C1)CO)C | 5 |
[C:1]12([C:11]3[CH:12]=[C:13]([C:21]4[CH:28]=[CH:27][C:24]([CH:25]=[O:26])=[CH:23][CH:22]=4)[CH:14]=[CH:15][C:16]=3[O:17]COC)[CH2:10][CH:5]3[CH2:6][CH:7]([CH2:9][CH:3]([CH2:4]3)[CH2:2]1)[CH2:8]2.Cl>C1COCC1.C(O)(C)C.O>[C:1]12([C:11]3[CH:12]=[C:13]([C:21]4[CH:22]=[CH:23][C:24]([CH:25]=[O:26])=[CH:27][CH:28]=4)[CH:14]=[CH... | 1 |
[CH:1]1([C:4]2[N:9]=[C:8]([C:10]([NH:12][C:13]3[CH:14]=[N:15][N:16]([CH2:22][CH2:23][O:24]C4CCCCO4)[C:17]=3[C:18](=[O:21])[NH:19][CH3:20])=[O:11])[C:7]([NH:31][C:32]3[CH:33]=[N:34][CH:35]=[N:36][CH:37]=3)=[N:6][CH:5]=2)[CH2:3][CH2:2]1.C1(C)C=CC(S(O)(=O)=O)=CC=1>CO>[OH:24][CH2:23][CH2:22][N:16]1[C:17]([C:18](=[O:21])[NH... | 1 |
NC1=CC=C(C=C1)C(C(=O)OCC)(C)C>C1CCCO1.[OH-].[Na+].[H-].[Al+3].[Li+].[H-].[H-].[H-]>NC1=CC=C(C=C1)C(CO)(C)C | 3 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)SC[C@H](N)C(=O)N.C(C=C)OC([C@H](CC1=CC=C(OC(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)O)C=C1)NC(=O)OC(C)(C)C)=O>ClCCl.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>C(C=C)OC([C@H](CC1=CC=C(OC(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(C2=CC=CC=C2)(C2=CC=CC=C2... | 3 |
C(CC(=O)O)(=O)O.C(=O)C=1C=C(C(=O)OC)C=C(C1)N1C=CC=C1>O.c1ccncc1.N1CCCCC1>C(=O)(O)/C=C/C=1C=C(C(=O)OC)C=C(C1)N1C=CC=C1 | 3 |
FC=1C=C(C=C(C1F)OC)C1=C(N(C=2N=CN=C(C21)N)C2CC1=CC=CC=C1C2)F>ClCCl.B(Br)(Br)Br>NC=1C2=C(N=CN1)N(C(=C2C=2C=C(C(=C(C2)O)F)F)F)C2CC1=CC=CC=C1C2 | 3 |
C(C)(=O)N.C(C)(=O)NC(C(=O)OCC)(C(=O)OCC)CC(=O)C1=CC=C(C=C1)SC1=CC=C(C=C1)C(COC(CCC)=O)=O>C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C.B(F)(F)F.CCOCC>C(C)(=O)NC(C(=O)OCC)(C(=O)OCC)CC(C1=CC=C(C=C1)SC1=CC=C(C=C1)C=1N=C(OC1)CCC)=O | 3 |
[C:1]1([C:7]#[C:8][Sn:9]([CH2:18][CH2:19][CH2:20][CH3:21])([CH2:14][CH2:15][CH2:16][CH3:17])[CH2:10][CH2:11][CH2:12][CH3:13])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH2:22]([N:29]=[N+:30]=[N-:31])[C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1>>[CH2:22]([N:29]1[C:7]([C:1]2[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=2)=[C:8]([Sn:9]([CH... | 1 |
[O:1]1[C:5]2([CH2:10][CH2:9][CH:8]([CH:11]=[O:12])[CH2:7][CH2:6]2)[O:4][CH2:3][CH2:2]1.[CH:13]1([Mg]Cl)[CH2:18][CH2:17][CH2:16][CH2:15][CH2:14]1>C1COCC1>[CH:13]1([CH:11]([CH:8]2[CH2:9][CH2:10][C:5]3([O:4][CH2:3][CH2:2][O:1]3)[CH2:6][CH2:7]2)[OH:12])[CH2:18][CH2:17][CH2:16][CH2:15][CH2:14]1 | 2 |
BrC=1C(=NC(=C(C1)[N+](=O)[O-])C)O>P(=O)(Cl)(Cl)Cl>BrC=1C(=NC(=C(C1)[N+](=O)[O-])C)Cl | 3 |
CN(C(=O)OC(C)(C)C)CC#C.IC1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)OC1OCCCC1>>CN(C(OC(C)(C)C)=O)CC#CC1=CC=C(C=C1)C(C1=CC=C(C=C1)OC1OCCCC1)=O | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:8]2[N:16]3[C:11]([CH:12]=[N:13][C:14]([S:17][CH3:18])=[N:15]3)=[CH:10][CH:9]=2)[CH:5]=[CH:6][CH:7]=1.C(Cl)Cl.ClC1C=CC=C(C(OO)=[O:30])C=1>>[Cl:1][C:2]1[CH:3]=[C:4]([C:8]2[N:16]3[C:11]([CH:12]=[N:13][C:14]([S:17]([CH3:18])=[O:30])=[N:15]3)=[CH:10][CH:9]=2)[CH:5]=[CH:6][CH:7]=1 | 1 |
CN(C12CN(CC2C1)CC1=CC=CC=C1)C>>Cl.Cl.CN(C12CNCC2C1)C | 5 |
C1(P(C2CCCCC2)C2C=CC=CC=2C2C(OC)=CC=CC=2OC)CCCCC1.[CH:30]1[C:42]2[NH:41][C:40]3[C:35](=[CH:36][CH:37]=[CH:38][CH:39]=3)[C:34]=2[CH:33]=[CH:32][CH:31]=1.Br[C:44]1[CH:61]=[CH:60][C:59]2[C:58]3[C:53](=[CH:54][CH:55]=[CH:56][CH:57]=3)[C:52]3[C:47](=[CH:48][CH:49]=[CH:50][CH:51]=3)[C:46]=2[CH:45]=1.CC(C)([O-])C.[Na+]>CC1C=C... | 1 |
[CH3:1][CH2:2][CH:3]=[CH2:4].[Cl:5][C:6]([Cl:12])(Cl)[P:7]([Cl:10])([Cl:9])=[O:8].C(Cl)[Cl:14]>C1C(C(OOC(C)(C)C)=O)=CC=CC=1>[Cl:5][C:6]([Cl:12])([P:7]([Cl:10])([Cl:9])=[O:8])[CH2:4][CH:3]([Cl:14])[CH2:2][CH3:1] | 1 |
N1CCNCC1.ClC1=NC=CN=C1Cl>>ClC1=NC=CN=C1N1CCNCC1 | 5 |
Cl[C:2]1[C:12]([C:13]#[N:14])=[CH:11][C:5]([C:6]([O:8][CH2:9][CH3:10])=[O:7])=[C:4]([CH2:15][CH3:16])[N:3]=1.[NH:17]1[CH2:22][CH2:21][CH:20]([C:23]([OH:25])=[O:24])[CH2:19][CH2:18]1>CCO>[C:13]([C:12]1[C:2]([N:17]2[CH2:22][CH2:21][CH:20]([C:23]([OH:25])=[O:24])[CH2:19][CH2:18]2)=[N:3][C:4]([CH2:15][CH3:16])=[C:5]([C:6](... | 2 |
OC(C)(C)C(C)(C)O.B1(OC2=CC=CC=C2O1)CCCCBr>C1CCCO1>BrCCCCB1OC(C(O1)(C)C)(C)C | 3 |
BrC1=CC=C2C(C(NC2=C1)=O)(C)C.BrC1COC1>>BrC1=CC=C2C(C(N(C2=C1)C1COC1)=O)(C)C | 5 |
BrC=1C(N(C=C(C1)Br)C)=O.NC1=CC=C(C=N1)N1CC(C1)(O)C>>BrC=1C=C(C(N(C1)C)=O)NC1=NC=C(C=C1)N1CC(C1)(C)O | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2([C:14]#[N:15])[CH2:13][CH2:12][NH:11][CH2:10][CH2:9]2)=[CH:4][CH:3]=1.C(=O)([O-])[O-].[K+].[K+].Br[CH2:23][CH2:24][CH:25]=[C:26]1[C:32]2[CH:33]=[CH:34][CH:35]=[N:36][C:31]=2[CH2:30][O:29][C:28]2[CH:37]=[CH:38][C:39]([C:41]([OH:44])([CH3:43])[CH3:42])=[CH:40][C:27]1=2>C(#N)C.O>[Cl:1... | 1 |
[N:1]1([C:6]2[CH:7]=[N:8][NH:9][C:10]=2[NH2:11])[CH:5]=[CH:4][N:3]=[CH:2]1.[CH2:12]([CH:14]([C:20](=O)[CH3:21])[C:15](OCC)=[O:16])[CH3:13]>C(O)(=O)C>[CH2:20]([C:14]1[C:15](=[O:16])[N:9]2[N:8]=[CH:7][C:6]([N:1]3[CH:5]=[CH:4][N:3]=[CH:2]3)=[C:10]2[NH:11][C:12]=1[CH3:13])[CH3:21] | 2 |
BrC1=NC(=CC=C1)CBr.CC=1C=C(C(=O)C2=CNC3=NC(=CC=C3C2=O)C)C=CC1C>>BrC1=CC=CC(=N1)CN1C=C(C(C2=CC=C(N=C12)C)=O)C(C1=CC(=C(C=C1)C)C)=O | 5 |
[CH3:1][C:2]1[CH:7]=[C:6]([CH3:8])[CH:5]=[CH:4][C:3]=1[SH:9].[Br:10][C:11]1[CH:16]=[C:15]([Br:17])[CH:14]=[CH:13][C:12]=1I.BrC1C=C(Br)C=CC=1N>>[Br:10][C:11]1[CH:16]=[C:15]([Br:17])[CH:14]=[CH:13][C:12]=1[S:9][C:3]1[CH:4]=[CH:5][C:6]([CH3:8])=[CH:7][C:2]=1[CH3:1] | 1 |
[F:1][C:2]1[C:7]([C@@H:8]([OH:10])[CH3:9])=[C:6]([F:11])[C:5]([F:12])=[C:4]([F:13])[C:3]=1[F:14].[CH3:15][S:16](Cl)(=[O:18])=[O:17].C(N(CC)CC)C.Cl>CCOCC>[CH3:15][S:16]([O:10][C@H:8]([C:7]1[C:2]([F:1])=[C:3]([F:14])[C:4]([F:13])=[C:5]([F:12])[C:6]=1[F:11])[CH3:9])(=[O:18])=[O:17] | 1 |
CS(C1C=CC(N2CCCC2)=C(C=1)C(O)=O)(=O)=O.Cl[C:20]1[CH:28]=[CH:27][C:26]([S:29](=[O:34])(=[O:33])[NH:30][CH2:31][CH3:32])=[CH:25][C:21]=1[C:22]([OH:24])=[O:23].[NH:35]1[CH2:40][CH2:39][O:38][CH2:37][CH2:36]1>>[CH2:31]([NH:30][S:29]([C:26]1[CH:27]=[CH:28][C:20]([N:35]2[CH2:40][CH2:39][O:38][CH2:37][CH2:36]2)=[C:21]([CH:25]... | 1 |
[CH3:1][N:2]1[CH2:7][CH2:6][NH:5][CH2:4][CH2:3]1.[OH:8][CH2:9][C:10]1[CH:11]=[C:12]([NH:16][C:17](=[O:23])[O:18][CH2:19][CH2:20][CH2:21]Cl)[CH:13]=[CH:14][CH:15]=1.O.C(OCC)(=O)C>C(#N)C>[OH:8][CH2:9][C:10]1[CH:11]=[C:12]([NH:16][C:17](=[O:23])[O:18][CH2:19][CH2:20][CH2:21][N:5]2[CH2:6][CH2:7][N:2]([CH3:1])[CH2:3][CH2:4]... | 1 |
ClC1=C2C(NC=N1)=NC=C2.NC1(CCNCC1)C(=O)NC(CCCO)C1=CC=C(C=C1)Cl>>NC1(CCN(CC1)C=1C2=C(N=CN1)NC=C2)C(=O)NC(CCCO)C2=CC=C(C=C2)Cl | 5 |
BrC=1C=C(C=NC1)N1C(=NC2=C1C=C(C=C2)F)C(C)NC(C)=O>>FC=1C=CC2=C(N(C(=N2)C(C)NC(C)=O)C=2C=NC=C(C2)NS(=O)(=O)C)C1 | 5 |
[OH-].[Na+].C[O:4][C:5](=[O:44])[C:6]1[CH:11]=[CH:10][C:9]([CH2:12][CH2:13][S:14]([N:17]2[CH2:42][CH2:41][C:20]3([N:24]=[C:23]([C:25]4[CH:30]=[C:29]([C:31]([F:34])([F:33])[F:32])[CH:28]=[C:27]([O:35][CH2:36][CH2:37][CH:38]=[CH2:39])[CH:26]=4)[NH:22][C:21]3=[O:40])[CH2:19][CH2:18]2)(=[O:16])=[O:15])=[C:8]([CH3:43])[CH:7... | 1 |
O(C1=CC=CC=C1)C1=CC=C(N)C=C1.C(C)OC(C(=O)NC1=CC=C(C=C1)OCCCCCCCCCCCC)=O>C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C.O([Li])C(C)(C)C>C(CCCCCCCCCCC)OC1=CC=C(C=C1)NC(C(=O)NC1=CC=C(C=C1)OC1=CC=CC=C1)=O | 3 |
FC(C(=O)OC(C(F)F)=O)F.FC1=CC=C(C=C1)OC1C(COCC1)N1CC2=NC=C(C=C2C1=O)C(=O)NN>C1CCCO1.C(C)(C)N(C(C)C)CC>FC(C1=NN=C(O1)C=1C=C2C(=NC1)CN(C2=O)C2COCCC2OC2=CC=C(C=C2)F)F | 3 |
C(#N)C(C(=O)OC(C)(C)C)C1=NC=C(C=C1)[N+](=O)[O-]>C(C)O.Cl>[N+](=O)([O-])C=1C=CC(=NC1)CC#N | 3 |
[Cl:1][C:2]1[C:3]([OH:12])=[CH:4][C:5]2[CH:9]=[CH:8][S:7][C:6]=2[C:10]=1[Cl:11].C([Li])CCC.CN(C)[CH:20]=[O:21]>O1CCCC1>[Cl:1][C:2]1[C:3]([OH:12])=[CH:4][C:5]2[CH:9]=[C:8]([CH:20]=[O:21])[S:7][C:6]=2[C:10]=1[Cl:11] | 1 |
ClC1=C(C=C(C=C1)[Mg]Br)F.FC(N1N=C(C=C1)C(=O)N(C)OC)F>C1CCCO1.[Cl-].[NH4+]>ClC=1C=C(C=CC1F)C(=O)C1=NN(C=C1)C(F)F | 3 |
COC(=O)N(C1=C(C=CC=C1)CC(=O)O)C1=CC=CC=C1>C1(=CC=CC=C1)C>COC(=O)N1C2=C(CC(C3=C1C=CC=C3)=O)C=CC=C2 | 3 |
[CH2:1]([O:3][C:4]([NH:6][C:7]1[CH:12]=[CH:11][CH:10]=[C:9](Br)[N+:8]=1[O-:14])=[O:5])[CH3:2].[CH2:15]([SH:22])[C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1.C[O-].[Na+]>CO.O>[CH2:1]([O:3][C:4]([NH:6][C:7]1[CH:12]=[CH:11][CH:10]=[C:9]([S:22][CH2:15][C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=2)[N+:8]=1[O-:14])=[O:5])[... | 1 |
CN.C(C)OC(C1=C(C=C(C(=C1)F)Cl)F)=O>O.C1CCCO1>CNC(C1=C(C=C(C(=C1)F)Cl)F)=O | 3 |
C1(CC1)C#CC1=CC(=NO1)C=O.Cl.N[C@](C(=O)OC)([C@H](C1=NOC(=C1)C)O)C>O.CCN(CC)CC.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl.C(O)([O-])=O.[Na+]>C1(CC1)C#CC1=CC(=NO1)CN[C@](C(=O)OC)([C@H](C1=NOC(=C1)C)O)C | 3 |
C(=O)(O)C1=CC=C(C=O)C=C1.C(C(C)C)[Mg]Cl>>CC(/C=C/C1=CC=C(C(=O)O)C=C1)C | 5 |
BrCCCC(=O)OCC.C(C)NC1=CC=CC=C1>>C(C)N(CCCC(=O)OCC)C1=CC=CC=C1 | 5 |
C(C)(C)N=C=O.Cl.Cl.NCCOC=1C=CC=2C3=C(C(=NC2C1)N)N=C(N3CC3CCOCC3)CC>>NC1=NC=2C=C(C=CC2C2=C1N=C(N2CC2CCOCC2)CC)OCCN(C(=O)N)C(C)C | 5 |
NC1=NC(=CC(=N1)Cl)C.FC=1C=C(C=C(C1C=O)F)B(O)O>>NC1=NC(=CC(=N1)C1=CC(=C(C=O)C(=C1)F)F)C | 5 |
NCCCOC=1C=C(C=CC1)CN(C)C.C(#N)N=C(SC)N(N=CC1=CC=CC=C1)C>O.Cl.CC(=O)C>CN1N=C(N=C1NCCCOC1=CC(=CC=C1)CN(C)C)N | 3 |
C(C1=CC=CC=C1)N.FC1=C(C(=C(C(=C1F)S(=O)(=O)CCC1=CC=CC=C1)F)F)S(=O)(=O)N>>C(C1=CC=CC=C1)NC=1C(=C(C(=C(C1S(=O)(=O)CCC1=CC=CC=C1)F)F)S(=O)(=O)N)F | 5 |
N1C(=CC2=CC=CC=C12)C(=O)O.NC1=C(C=C(C=C1)C1=NN(C2=NC=NC(=C21)N)[C@@H]2CC[C@H](CC2)N2CCN(CC2)C)OC>N(C)(C)C=O.ClCCl.c1ccncc1.C(C(=O)Cl)(=O)Cl>NC1=C2C(=NC=N1)N(N=C2C2=CC(=C(C=C2)NC(=O)C=2NC1=CC=CC=C1C2)OC)[C@@H]2CC[C@H](CC2)N2CCN(CC2)C | 3 |
BrC1=C(C(=CC(=C1)Cl)CC(=C)C)O>>BrC1=CC(=CC=2CC(OC21)(C)C)Cl | 5 |
[CH3:1][O:2][C:3]1[CH:4]=[CH:5][CH:6]=[C:7]2[C:12]=1[N:11]=[CH:10][C:9]([C:13](O)=[O:14])=[C:8]2[NH:16][C:17]1[CH:22]=[CH:21][C:20]([C:23]([NH:25][CH:26]2[CH2:31][CH2:30][N:29]([CH2:32][C:33]3[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=3)[CH2:28][CH2:27]2)=[O:24])=[CH:19][CH:18]=1.[CH3:39][N:40]1[CH2:45][CH2:44][CH:43]([NH:4... | 1 |
COC1OC(CC1)OC.BrC1=C(N)C=CC=C1>O.C(C)(=O)O.ClCCCl>BrC1=C(C=CC=C1)N1C=CC=C1 | 3 |
ClC1=C(C=CC(=C1)C)B(O)O.BrC1=C(C=CC2=C1N=C(S2)C)OC>C1(=CC=CC=C1)C.CCO[H].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O.C([O-])([O-])=O.[Na+].[Na+]>ClC1=C(C=CC(=C1)C)C1=C(C=CC2=C1N=C(S2)C)OC | 3 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:11]3[CH:12]=[CH:13][C:14](=[O:16])[N:15]=[C:10]3[CH:9]([OH:17])[N:8]=[C:7]([C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=3[Cl:24])[C:6]=2[CH:25]=1.[C:26]1(=[O:32])[O:31][C:29](=[O:30])[CH2:28][CH2:27]1>>[C:26]([OH:31])(=[O:32])[CH2:27][CH2:28][C:29]([OH:16])=[O:30].[Cl:1][C:2]1[CH:3]=[CH... | 1 |
[C:1]([O:5][C:6](=[O:25])/[CH:7]=[CH:8]/[C:9]1[CH:13]=[CH:12][N:11]([S:14]([C:17]2[CH:22]=[CH:21][C:20]([CH2:23]Br)=[CH:19][CH:18]=2)(=[O:16])=[O:15])[CH:10]=1)([CH3:4])([CH3:3])[CH3:2].[C:26]1(=[O:36])[NH:30][C:29](=[O:31])[C:28]2=[CH:32][CH:33]=[CH:34][CH:35]=[C:27]12.[K]>CC(C)=O>[C:1]([O:5][C:6](=[O:25])/[CH:7]=[CH:... | 1 |
Cl.FC1=C(C=CC=C1)NN.COC(C(C=CC1=CC=C(C=C1)C1=CC(=CC=C1)OCC)=O)=O>C(C)(=O)O>COC(=O)C1=NN(C(C1)C1=CC=C(C=C1)C1=CC(=CC=C1)OCC)C1=C(C=CC=C1)F | 3 |
ClC(C(=O)N=C=O)(Cl)Cl.CN1CC2=C(N(C=3C=CC(=CC23)C)CC(O)C2=CC=NC=C2)CC1>C1CCCO1.C([O-])([O-])=O.[K+].[K+]>C(N)(OC(CN1C2=C(C=3C=C(C=CC13)C)CN(CC2)C)C2=CC=NC=C2)=O | 3 |
[C:1](Cl)(=[O:3])[CH3:2].[NH2:5][C:6]1[CH:7]=[C:8]([CH:32]=[CH:33][C:34]=1[OH:35])[C:9]([NH:11][NH:12][C:13]([C:15]1[O:16][CH:17]=[C:18]([C:26]2[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=2)[C:19]=1[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1)=[O:14])=[O:10].C(N(C(C)C)C(C)C)C>O1CCOCC1>[C:1]([NH:5][C:6]1[CH:7]=[C:8]([CH:32]... | 1 |
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