smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C1(=CC=C(C=C1)S(=O)O)C.C(C=C)N1C2=C(C(C3=CC=CC=C13)=O)C(N(C(=N2)C(C)C)C2CCCC2)=O>ClCCl.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C1(CCCC1)N1C(=NC=2NC3=CC=CC=C3C(C2C1=O)=O)C(C)C | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][CH2:9][NH2:10])=[CH:4][CH:3]=1.Cl[C:12]1[CH:17]=[C:16]([C:18]2[CH:23]=[CH:22][CH:21]=[C:20]([CH3:24])[C:19]=2[CH3:25])[N:15]=[C:14]([NH2:26])[N:13]=1>>[CH3:25][C:19]1[C:20]([CH3:24])=[CH:21][CH:22]=[CH:23][C:18]=1[C:16]1[N:15]=[C:14]([NH2:26])[N:13]=[C:12]([NH:10][CH2:9][CH2:8][C:5... | 2 |
[CH2:1]([O:3][C:4]([C:6]1[C:10]([CH3:11])=[C:9](Br)[O:8][N:7]=1)=[O:5])[CH3:2].[C:13]([C:15]1[CH:20]=[CH:19][C:18](B(O)O)=[C:17]([F:24])[CH:16]=1)#[N:14]>>[CH2:1]([O:3][C:4]([C:6]1[C:10]([CH3:11])=[C:9]([C:18]2[CH:19]=[CH:20][C:15]([C:13]#[N:14])=[CH:16][C:17]=2[F:24])[O:8][N:7]=1)=[O:5])[CH3:2] | 2 |
C[O:2][C:3]1[CH:4]=[C:5]([CH2:9][S:10]([Cl:13])(=[O:12])=[O:11])[CH:6]=[CH:7]C=1.BrCC1CCOCC1>>[O:2]1[CH2:3][CH2:4][CH:5]([CH2:9][S:10]([Cl:13])(=[O:12])=[O:11])[CH2:6][CH2:7]1 | 2 |
[C:1]([O:14][C@H:15]([CH2:45][O:46][CH2:47][CH2:48][CH2:49][CH2:50][CH2:51][CH2:52][CH2:53][CH2:54][CH2:55][CH2:56][CH2:57][CH3:58])[CH2:16][S:17][CH2:18][C@@H:19]([C:38]([O:40]C(C)(C)C)=[O:39])[NH:20][C:21](=[O:37])[O:22][CH2:23][CH:24]1[C:36]2[CH:35]=[CH:34][CH:33]=[CH:32][C:31]=2[C:30]2[C:25]1=[CH:26][CH:27]=[CH:28]... | 1 |
Cl[C:2]1[C:7]([CH:8]([CH3:10])[CH3:9])=[C:6]([O:11][CH2:12][C:13]2[CH:18]=[CH:17][C:16]([O:19][CH3:20])=[CH:15][CH:14]=2)[N:5]=[C:4]([O:21][CH2:22][C:23]2[CH:28]=[CH:27][C:26]([O:29][CH3:30])=[CH:25][CH:24]=2)[N:3]=1.[C:31]([SiH2:35][O:36][C:37]([CH3:48])([CH3:47])[C:38]1[CH:39]=[C:40]([CH2:44][C:45]#[N:46])[CH:41]=[CH... | 1 |
COC(=O)C=1C=CC=C2C1NC(CO2)=O>>COC(=O)C=1C=CC=C2C1NCCO2 | 5 |
C(C)(C)(C)OC(=O)N1[C@@H](CCC1)CO>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.[N-]=[N+]=[N-].[Na+].N(=NC(=O)OCC)C(=O)OCC>N(=[N+]=[N-])C[C@H]1N(CCC1)C(=O)OC(C)(C)C | 3 |
Cl.N[C@H]([C@@H](CNC1(CC1)C1=CC(=CC=C1)C(F)(F)F)O)CC1=CC=CC=C1.C(C)(C)(C)OC(=O)N1CC=2N(CC1)C(=CC2C(=O)OC)C(=O)O>C1(=CC=NC=C1)N(C)C.ClCCl.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>C(C1=CC=CC=C1)[C@@H]([C@@H](CNC1(CC1)C1=CC(=CC=C1)C(F)(F)F)O)NC(=O)C1=CC(=C2N1CCN(C2)C(=O)OC(C)(C)C)C(=O)OC | 3 |
FC1=CC=C(C=C1)NC1=NC=C(C(=O)NN)C(=C1)NC(C)C>C1(=CC=C(C=C1)S(=O)(=O)O)C.C(C)(OC)(OC)OC>FC1=CC=C(C=C1)NC1=NC=C(C(=C1)NC(C)C)C=1OC(=NN1)C | 3 |
F[C:2]1[CH:7]=[CH:6][C:5]([S:8]([NH:11][CH3:12])(=[O:10])=[O:9])=[CH:4][CH:3]=1.[NH:13]1[CH2:18][CH2:17][NH:16][CH2:15][CH2:14]1>O>[CH3:12][NH:11][S:8]([C:5]1[CH:6]=[CH:7][C:2]([N:13]2[CH2:18][CH2:17][NH:16][CH2:15][CH2:14]2)=[CH:3][CH:4]=1)(=[O:10])=[O:9] | 1 |
C(C)(C)C=1SC=C(N1)\C=C\C=1C(=NN(C1)C1=CC=CC=C1)OCOC>CO[H].Cl>Cl.C(C)(C)C=1SC=C(N1)/C=C/C=1C(=NN(C1)C1=CC=CC=C1)O | 3 |
[Cl:1][C:2]1[CH:41]=[C:40]([Cl:42])[CH:39]=[CH:38][C:3]=1[CH2:4][N:5]1[CH2:9][C@H:8]([C:10]2[CH:14]=[CH:13][S:12][CH:11]=2)[C@@H:7]([CH2:15][N:16]2[CH2:21][CH2:20][CH:19]([CH2:22][O:23][CH2:24][CH2:25][CH2:26][N:27]3C(=O)C4=CC=CC=C4C3=O)[CH2:18][CH2:17]2)[CH2:6]1.NN.OS(O)(=O)=O>C(O)C>[Cl:1][C:2]1[CH:41]=[C:40]([Cl:42])... | 1 |
ClC1=C(C=C(C=C1)C(C=1C=NN(C1)C(=O)OC(C)(C)C)O)F>ClCCl.CS(=O)(=O)Cl.C(C)(=O)OCC.C(C)(C)N(C(C)C)CC.CCCCCC.CCCC(C)C.CCC(C)CC>ClC(C=1C=NN(C1)C(=O)OC(C)(C)C)C1=CC(=C(C=C1)Cl)F | 3 |
[SH2:1].CC(C)([O-])C.[K+].[CH2:8]([C:10]1O[C:12]2[CH2:19][CH2:18][C:17]3[CH:20]=[C:21]([CH3:24])[CH:22]=[CH:23][C:16]=3[C:15](=[O:25])[C:13]=2[N:14]=1)[CH3:9]>CN(C)C=O>[CH2:8]([C:10]1[S:1][C:12]2[CH2:19][CH2:18][C:17]3[CH:20]=[C:21]([CH3:24])[CH:22]=[CH:23][C:16]=3[C:15](=[O:25])[C:13]=2[N:14]=1)[CH3:9] | 1 |
C(C1=CC=CC=C1)N.O=C1N(CC(C1)CCC)CC1=CN=CN1CC(=O)O>>C(C1=CC=CC=C1)NC(CN1C=NC=C1CN1C(CC(C1)CCC)=O)=O | 5 |
[CH2:1]([O:8][C:9]1[CH:10]=[C:11]([CH:14]=[CH:15][C:16]=1[CH:17]=O)[C:12]#[N:13])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Br-].[C:20]([CH2:25][P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)(OCC)=[O:21].CC(C)([O-])C.[K+].Cl>CN(C)C=O>[CH2:1]([O:8][C:9]1[CH:10]=[C:11]([CH:14]=[CH:15][C:16]=1[CH2:17][CH2:25][CH2:20][OH:21])[CH... | 1 |
[O:1]=[C:2]1[N:8]([CH2:9][C:10]([N:12]([CH:21]([CH3:23])[CH3:22])[C:13]2[CH:18]=[CH:17][C:16]([O:19][CH3:20])=[CH:15][CH:14]=2)=[O:11])[C:7]2[CH:24]=[CH:25][CH:26]=[CH:27][C:6]=2[N:5]([C:28]2[CH:29]=[N:30][CH:31]=[CH:32][CH:33]=2)[C:4](=[O:34])[CH2:3]1.[CH3:35][Si]([N-][Si](C)(C)C)(C)C.[Na+].CI.[NH4+].[Cl-]>CN(C=O)C.C1... | 1 |
CS(O[CH2:6][CH2:7][C:8]1[O:9][C:10]2[CH:16]=[CH:15][C:14]([C:17]3[CH:22]=[CH:21][C:20]([C:23]#[N:24])=[CH:19][CH:18]=3)=[CH:13][C:11]=2[CH:12]=1)(=O)=O.[CH3:25][CH:26]1[CH2:31][CH2:30][NH:29][CH2:28][CH2:27]1>>[CH3:25][CH:26]1[CH2:31][CH2:30][N:29]([CH2:6][CH2:7][C:8]2[O:9][C:10]3[CH:16]=[CH:15][C:14]([C:17]4[CH:22]=[C... | 1 |
BrC=1C(=NC=NC1)N1CC2(CCN(C2)C(=O)OC(C)(C)C)CC1.FC=1C=CC(=C(C1)NS(=O)(=O)C(C)C)O>[Cu]I.C1=CC=NC(=C1)C(=O)O[H].CS(=O)C.P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>FC1=CC(=C(OC=2C(=NC=NC2)N2CC3(C2)CCN(CC3)C(=O)OC(C)(C)C)C=C1)NS(=O)(=O)C(C)C | 3 |
[Cl:1][C:2]1[CH:7]=[C:6]([C@@H:8]2[NH:12][CH:11]([C:13]([OH:15])=[O:14])[CH2:10][S:9]2)[CH:5]=[CH:4][N:3]=1.CCN(C(C)C)C(C)C.Cl[C:26]([O:28][CH2:29][C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1)=[O:27]>CN(C=O)C>[CH2:29]([O:28][C:26]([N:12]1[CH:11]([C:13]([OH:15])=[O:14])[CH2:10][S:9][C@@H:8]1[C:6]1[CH:5]=[CH:4][N:3]=[C... | 2 |
C(CCC)NC1=NC(=C2N=C(N(C2=N1)CCCC1COCCC1)OC)N>CO[H].Cl.O1CCOCC1>NC1=C2NC(N(C2=NC(=N1)NCCCC)CCCC1COCCC1)=O | 3 |
C1[C@]2([C@H](C([C@H](C1)OC(C)=O)(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@@H](C=C)C)C)C)C>O(O[H])[H].C1CCCO1.B.C1CCOC1>C1[C@]2([C@H](C([C@H](C1)OC(C)=O)(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@@H](CCO)C)C)C)C | 3 |
S(=O)(=O)(O)O.[CH3:6][C:7]1[C:15]([N+:16]([O-:18])=[O:17])=[CH:14][C:13]([N+:19]([O-:21])=[O:20])=[CH:12][C:8]=1[C:9]([OH:11])=[O:10].[C:22]1(C)C=CC=CC=1.[OH-].[Na+]>CO.C(OCC)(=O)C.O>[CH3:22][O:10][C:9](=[O:11])[C:8]1[CH:12]=[C:13]([N+:19]([O-:21])=[O:20])[CH:14]=[C:15]([N+:16]([O-:18])=[O:17])[C:7]=1[CH3:6] | 1 |
[CH2:1]([C:5]1[N:14]([CH2:15][C:16]2[CH:21]=[CH:20][C:19]([C:22]3[CH:27]=[CH:26][CH:25]=[CH:24][C:23]=3[C:28]3[N:32](C(C4C=CC=CC=4)(C4C=CC=CC=4)C4C=CC=CC=4)[N:31]=[N:30][N:29]=3)=[CH:18][CH:17]=2)[C:13](=[O:52])[C:12]2[C:7](=[CH:8][CH:9]=[C:10]([C@H:53]3[O:65][N:56]4[CH2:57][CH2:58][C:59]5[C:64]([C@@H:55]4[CH2:54]3)=[C... | 1 |
[C:1]([O:4][CH:5]([CH2:7][CH2:8][CH2:9][OH:10])[CH3:6])(=[O:3])[CH3:2].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N(C(OCC)=O)=NC([O-])=O.[F:40][C:41]([F:62])([F:61])[C:42]([C:51]1[CH:56]=[CH:55][C:54](O)=[C:53]([CH2:58][CH2:59][CH3:60])[CH:52]=1)([O:47][CH2:48][O:49][CH3:50])[C:43]([F:46])([F:45])[F:44]>O1CCCC1>[C:1]([O:4]... | 1 |
ClC1=CC(=C(C=C1S(=O)(=O)Cl)O)F>O.CO[H].ClCCl.Cl.[Sn]>ClC1=CC(=C(C=C1S)O)F | 3 |
CC1=NC(=CC(=[N+]1[O-])N)Cl>N1CCCCC1>CC1=NC(=CC(=[N+]1[O-])N)N1CCCCC1 | 3 |
O(C(C)C)C1=NC=C(C=C1)[N+](=O)[O-]>>O(C(C)C)C1=NC=C(C=C1)N | 5 |
C1(=CC=CC=C1)CCCCOC(=O)N1CC2=C(CC1)C=CO2>C(C)(=O)O.C=O.CNC>CN(C)CC1=CC2=C(CN(CC2)C(=O)OCCCCC2=CC=CC=C2)O1 | 3 |
[Br:1][CH2:2][CH:3]([S:6]([C:9]([CH3:12])([CH3:11])[CH3:10])(=[O:8])=[O:7])[CH2:4]Br.N1C(C)=CC=CC=1C>C(Cl)Cl>[C:9]([S:6]([C:3](=[CH2:4])[CH2:2][Br:1])(=[O:7])=[O:8])([CH3:12])([CH3:11])[CH3:10] | 1 |
NC(C(Cl)(Cl)Cl)NC(C1=CC=C(C=C1)C)=O.C(#N)NC(=S)NC=1C=NC=CC1>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.CCN=C=NCCCN(C)C>CC1=CC=C(C(=O)NC(C(Cl)(Cl)Cl)NC(NC=2C=NC=CC2)=NC#N)C=C1 | 3 |
C([O:3][C:4]([CH2:6][N:7]([CH2:13][CH2:14][C:15]1[S:16][C:17](Br)=[CH:18][CH:19]=1)[C:8](=[O:12])[O:9][CH2:10][CH3:11])=[O:5])C.[OH-].[Na+]>C(O)C>[CH2:10]([O:9][C:8]([N:7]([CH2:6][C:4]([OH:5])=[O:3])[CH2:13][CH2:14][C:15]1[S:16][CH:17]=[CH:18][CH:19]=1)=[O:12])[CH3:11] | 1 |
[CH3:1][N:2]([CH2:14][CH2:15][CH2:16][CH3:17])[C:3](=[O:13])[CH2:4][C:5]([N:7]([CH3:12])[CH2:8][CH2:9][CH2:10][CH3:11])=[O:6].C(=O)=O.C([Li])CCC.[CH2:26](I)[CH2:27][CH2:28][CH2:29][CH2:30][CH3:31]>O1CCCC1.C(Cl)Cl.O.C(O)C>[CH2:26]([CH:4]([C:3]([N:2]([CH3:1])[CH2:14][CH2:15][CH2:16][CH3:17])=[O:13])[C:5]([N:7]([CH3:12])[... | 1 |
N1CCC(C(=O)OC)CC1.[N+](=O)([O-])C1=CC=C(C=C1)S(=O)(=O)Cl>>COC(=O)C1CCN(CC1)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-] | 5 |
N1C(=O)NC(=O)CC1=O.NC1=NC(=NC(=N1)N)C=CC1=CC=C(C=O)C=C1>>NC1=NC(=NC(=N1)N)C=CC1=CC=C(C=C2C(NC(NC2=O)=O)=O)C=C1 | 5 |
[OH-:1].[K+].[NH2:3]O.Cl.[CH3:6][N:7]1[C:11]2[CH:12]=[CH:13][CH:14]=[CH:15][C:10]=2[N:9]=[C:8]1[N:16]([CH2:23][C:24]1[CH:33]=[CH:32][C:27]([C:28](OC)=[O:29])=[CH:26][CH:25]=1)[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][N:18]=1>CO>[NH2:3][OH:1].[OH:1][NH:3][C:28](=[O:29])[C:27]1[CH:26]=[CH:25][C:24]([CH2:23][N:16]([C:8]2[N:7]... | 2 |
ClCC(=O)Cl.BrC1=CC=CC2=C(C=CC=C12)Br>O.[Al](Cl)(Cl)Cl.ClCCCl>ClCC(=O)C1=CC=C(C2=CC=CC(=C12)Br)Br | 3 |
CN1C=C(C=C(C1=O)NC1=NC=C(C=C1)N1[C@@H](CN(CC1)C1COC1)C)C1=C(C(=NC=C1)N1N=CC=2C=3CCCCC3SC2C1=O)C=O>>OCC=1C(=NC=CC1C1=CN(C(C(=C1)NC1=NC=C(C=C1)N1[C@@H](CN(CC1)C1COC1)C)=O)C)N1N=CC2=C(C1=O)SC1=C2CCCC1 | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:7]([OH:9])=[O:8])[NH:5][CH:6]=1.O[N:11]1[C:15](=[O:16])[CH2:14][CH2:13][C:12]1=[O:17].C1CCC(N=C=NC2CCCCC2)CC1>C1COCC1>[Cl:1][C:2]1[CH:3]=[C:4]([C:7]([O:9][N:11]2[C:15](=[O:16])[CH2:14][CH2:13][C:12]2=[O:17])=[O:8])[NH:5][CH:6]=1 | 1 |
BrC=1C=C2C=CC(=CC2=CC1)O.ClCCCCCCO>C([O-])([O-])=O.[K+].[K+].CS(=O)C.[I-].[K+]>BrC=1C=C2C=CC(=CC2=CC1)OCCCCCCO | 3 |
ClC1=CC=C2C(=NN(C2=C1)C)C=1N=C2C(=NC1)N(C=C2C(=O)O)COCC[Si](C)(C)C.FC(C(=O)O)(F)F.N[C@@H](C(=O)N1CC(C1)C#N)COC>CC#N.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(#N)C1CN(C1)C([C@@H](COC)NC(=O)C1=CN(C2=NC=C(N=C21)C2=NN(C1=CC(=CC=C21)Cl)C)COCC[Si](C)(C)C)=O | 3 |
[CH3:1][O:2][CH:3]([O:7][CH3:8])[C:4](=[O:6])[CH3:5].[CH3:9][N:10]([CH:12](OC)OC)[CH3:11]>>[CH3:9][N:10]([CH3:12])[CH:11]=[CH:5][C:4](=[O:6])[CH:3]([O:7][CH3:8])[O:2][CH3:1] | 1 |
[N+](=O)([O-])C=1C(=NNC1)C(=O)O>N(C)(C)C=O.C(Cl)(Cl)(Cl)[H].CO[H].OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>CN1CCN(CC1)CC1=CC=C(C=C1)NC(=O)C1=NNC=C1[N+](=O)[O-] | 3 |
C(C)(C)(C)S(=O)N.BrC1=CC=C2CC3(C(C2=C1)=O)CCC1(CC3)OCCO1>>BrC1=CC=C2CC3(C(C2=C1)=NS(=O)C(C)(C)C)CCC1(CC3)OCCO1 | 5 |
NC1=NC(=C(C(=C1C#N)C=1OC=CC1)C#N)S(=O)C>CCO[H].COCCOC.C1CCC2=NCCCN2CC1>NC1=NC(=C(C(=C1C#N)C=1OC=CC1)C#N)OCC | 3 |
C(C)(C)(C)OC(C[C@@H](C=1C=NC=C(C1)C#CC1=CC(=CC=C1)OCCF)NC(=O)[C@H]1CN(CCC1)C(CCC1CCN(CC1)C(=O)OC(C)(C)C)=O)=O>>C(C)(C)(C)OC(C[C@@H](C=1C=NC=C(C1)CCC1=CC(=CC=C1)OCCF)NC(=O)[C@H]1CN(CCC1)C(CCC1CCN(CC1)C(=O)OC(C)(C)C)=O)=O | 5 |
[OH:1][CH2:2][C:3]1[C:8]([O:9][CH3:10])=[C:7]([CH3:11])[N:6]=[CH:5][C:4]=1[CH2:12][NH:13][C:14]([C:16]1[CH:21]=[CH:20][C:19]([C:22]2[CH:27]=[CH:26][C:25]([C:28]#[N:29])=[CH:24][CH:23]=2)=[CH:18][CH:17]=1)=[O:15].[NH3:30]>C(O)C.CO>[OH:1][CH2:2][C:3]1[C:8]([O:9][CH3:10])=[C:7]([CH3:11])[N:6]=[CH:5][C:4]=1[CH2:12][NH:13][... | 2 |
FC=1C=C(C=CC1[Si](C)(C)C)NC([C@@H](C1=CC=C(C=C1)COC)NC(OCC=C)=O)=O>C1CCCO1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.CN1C(=O)N(C(=O)CC1=O)C>N[C@@H](C(=O)NC1=CC(=C(C=C1)[Si](C)(C)C)F)C1=CC=C(C=C1)OC | 3 |
ClC=1C=C(C=CC1)C1=NC(NC2=CC=C(C=C12)C(=O)C=1C=C2C=CC=NC2=CC1)=O>P(=O)(Cl)(Cl)Cl>ClC1=NC2=CC=C(C=C2C(=N1)C1=CC(=CC=C1)Cl)C(=O)C=1C=C2C=CC=NC2=CC1 | 3 |
C1(=CC=CC=C1)CC#N.Cl.ClCCN(CC1=CC=CC=C1)CC1=CC=CC=C1>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+]>C(C1=CC=CC=C1)N(CC1=CC=CC=C1)CCC(C1=CC=CC=C1)C#N | 3 |
[H+].[B-](F)(F)(F)F.Cl.[CH3:8][C:9]1[CH:17]=[CH:16][C:15]2[NH:14][C:13]3[CH2:18][CH2:19][NH:20][CH2:21][C:12]=3[C:11]=2[CH:10]=1>[Pt](=O)=O.O>[CH3:8][C:9]1[CH:17]=[CH:16][C:15]2[NH:14][CH:13]3[CH2:18][CH2:19][NH:20][CH2:21][CH:12]3[C:11]=2[CH:10]=1 | 1 |
[Cl:1][C:2]1[NH:10][C:9]2[C:8](=[O:11])[N:7]([CH2:12][CH2:13][CH2:14][O:15]C3CCCCO3)[C:6](=[O:22])[N:5]([CH2:23][CH2:24][CH2:25][CH2:26][CH3:27])[C:4]=2[N:3]=1.CC1C=CC(S(O)(=O)=O)=CC=1>CCO>[Cl:1][C:2]1[NH:10][C:9]2[C:8](=[O:11])[N:7]([CH2:12][CH2:13][CH2:14][OH:15])[C:6](=[O:22])[N:5]([CH2:23][CH2:24][CH2:25][CH2:26][C... | 2 |
FC1=C(C(=O)N2CCN(CCC2)C(=O)OCC2=CC=CC=C2)C=C(C=C1)CC1=NNC(C=2CCCCC12)=O>[HH].[Pd]>N1(CCNCCC1)C(=O)C=1C=C(CC2=NNC(C=3CCCCC23)=O)C=CC1F | 3 |
C(C)(C)(C)OC(=O)NCC=1C(=C(C=CC1)C1=CC(=CC=2C=COC21)COC2=C(C=CC=C2)CC(=O)OCC)O>O.C1CCCO1.CO[H].Cl>NCC=1C(=C(C=CC1)C1=CC(=CC=2C=COC21)COC2=C(C=CC=C2)CC(=O)OCC)O.NCC=1C(=C(C=CC1)C1=CC(=CC=2C=COC21)COC2=C(C=CC=C2)CC(=O)O)O | 3 |
C(C)(=O)OC(C)=O.CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C=5C=CC=CC5)(CO4)OC(=O)C)O)C)O>c1ccncc1.[O-]S(=O)(=O)[O-].[Cu+2]>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C=5C=CC=CC5)(CO4)OC(=O)C)O)C)OC(=O)C | 3 |
ClC=1N=C(C2=C(N1)C(=C(N=C2)C2=CC=CC1=CC=C(C(=C21)C#C)F)F)N2C[C@H]1CC[C@@H](C2)N1C(=O)OC(C)(C)C.CO[C@@H]1C[C@@]2(CC(CN2C1)=C)CO>O.C1CCCO1.[H-].[Na+]>C(#C)C=1C(=CC=C2C=CC=C(C12)C1=C(C=2N=C(N=C(C2C=N1)N1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C)OC[C@]21CC(CN1C[C@@H](C2)OC)=C)F)F | 3 |
[NH2:1][C:2]1[S:3][C:4]([CH3:11])=[CH:5][C:6]=1[C:7]([O:9][CH3:10])=[O:8].F[C:13]1[CH:18]=[CH:17][C:16]([F:19])=[CH:15][C:14]=1[N+:20]([O-:22])=[O:21]>CCO>[CH3:11][C:4]1[S:3][C:2]([NH:1][C:13]2[CH:18]=[CH:17][C:16]([F:19])=[CH:15][C:14]=2[N+:20]([O-:22])=[O:21])=[C:6]([C:7]([O:9][CH3:10])=[O:8])[CH:5]=1 | 1 |
[N:1]1[CH:6]=[CH:5][C:4]([CH2:7][CH2:8][OH:9])=[CH:3][CH:2]=1.[H][H].[ClH:12]>O.[Pt]=O>[ClH:12].[OH:9][CH2:8][CH2:7][CH:4]1[CH2:5][CH2:6][NH:1][CH2:2][CH2:3]1 | 1 |
CN1CCNCC1.ClC1=NC2=CC=C(C=C2N=C1)Cl>>ClC=1C=C2N=CC(=NC2=CC1)N1CCN(CC1)C | 3 |
C1[C@H](C)O1.C[C@@H]1CN(CCN1)C1=CC=C(C=C1)[N+](=O)[O-]>>C[C@H]1N(CCN(C1)C1=CC=C(C=C1)[N+](=O)[O-])C[C@H](C)O | 5 |
[Br-].C[Mg+].FC1=CC=C(C=C1)S(=O)(=O)NC1=C(C=2C(CCCC2C=C1)=O)C(=O)O>C1CCCO1.C(C)OCC>FC1=CC=C(C=C1)S(=O)(=O)NC1=C(C=2C(CCCC2C=C1)(C)O)C(=O)O | 3 |
[CH2:1]([C@H:8]1[CH2:12][O:11][C:10](=[O:13])[N:9]1[C:14](=[O:33])[CH2:15][C@@H:16]([C:22]1[CH:27]=[CH:26][C:25]([O:28][CH2:29][CH:30](Br)[CH3:31])=[CH:24][CH:23]=1)[C:17]1[CH:21]=[CH:20][O:19][N:18]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(=O)([O-])[O-].[Cs+].[Cs+].[F:40][C:41]([F:50])([F:49])[C:42]1[CH:47]=[CH:46... | 1 |
BrC=1C(=CC(=C(C1)CO)Cl)OC>C(Cl)(Cl)(Cl)[H].[O-2].[O-2].[Mn+4]>BrC=1C(=CC(=C(C=O)C1)Cl)OC | 3 |
ClCCC\C(\C(=O)NNC(=O)OC(C)(C)C)=C/C1=CC(=C(C=C1)N1C=NC(=C1)C)OC>>Cl.Cl.ClCCC\C(\C(=O)NN)=C/C1=CC(=C(C=C1)N1C=NC(=C1)C)OC | 5 |
[C:1]1([C:7]2[O:11][N:10]=[C:9]([O:12][CH:13]([C:19](OCC)=[O:20])[C:14](OCC)=[O:15])[CH:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>O1CCCC1>[C:1]1([C:7]2[O:11][N:10]=[C:9]([O:12][CH:13]([CH2:14][OH:15])[CH2:19][OH:20])[CH:8]=2)[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1 | 1 |
ClC=1C(=NN(C1C)C1C(N(CC1)C=1C=NN(C1C(C)C)C1=CC=C(C=C1)F)=O)C#N>CCO[H].C(C)(=O)O.C(CN)N>ClC=1C(=NN(C1C)C1C(N(CC1)C=1C=NN(C1C(C)C)C1=CC=C(C=C1)F)=O)C=1NCCN1 | 3 |
CN1N=CC2=CC(=CC=C12)C(=O)OC>O.CO[H].[OH-].[Na+]>CN1N=CC2=CC(=CC=C12)C(=O)O | 3 |
Cl[C:2]([O:4][CH2:5][CH3:6])=[O:3].C(N(CC)CC)C.[CH3:14][C:15]1[CH:51]=[CH:50][CH:49]=[CH:48][C:16]=1[CH2:17][NH:18][C:19]([C@@H:21]1[C:25]([CH3:27])([CH3:26])[S:24][CH2:23][N:22]1[C:28](=[O:47])[C@@H:29]([OH:46])[C@@H:30]([NH:38][C:39](=[O:45])[C@H:40]([CH:42]([CH3:44])[CH3:43])[NH2:41])[CH2:31][C:32]1[CH:37]=[CH:36][C... | 1 |
ClC(OC1C=CC([N+]([O-])=O)=CC=1)=[O:3].[CH:14]([N:17]([CH2:21][CH3:22])[CH:18]([CH3:20])C)(C)C.[CH3:23][C@H:24]1[CH2:33][NH:32][C:31]2[C:26](=[CH:27][CH:28]=[C:29]([C:34]3[CH:39]=[CH:38][C:37]([S:40]([CH3:43])(=[O:42])=[O:41])=[CH:36][CH:35]=3)[CH:30]=2)[N:25]1[C:44](=[O:46])[CH3:45].N1CCCC1>>[CH3:23][C@H:24]1[CH2:33][N... | 1 |
C(C1C=C(C)C=C(C(C)(C)C)C=1O)(C)(C)C.CN(CCCN1CN(CCCN(C)C)CN(CCCN(C)C)C1)C.[C:41]1([N:47]=[C:48]=[O:49])[CH:46]=[CH:45][CH:44]=[CH:43][CH:42]=1.[C:50]([O:54][CH2:55][CH2:56][OH:57])(=[O:53])[CH:51]=[CH2:52].[N-]=C=O>>[C:50]([O:54][CH2:55][CH2:56][O:57][C:48](=[O:49])[NH:47][C:41]1[CH:46]=[CH:45][CH:44]=[CH:43][CH:42]=1)(... | 1 |
[NH2:1][C:2]1[CH:10]=[CH:9][C:5]([CH2:6][CH2:7]O)=[CH:4][CH:3]=1.[BrH:11]>>[BrH:11].[Br:11][CH2:7][CH2:6][C:5]1[CH:9]=[CH:10][C:2]([NH2:1])=[CH:3][CH:4]=1 | 1 |
C([O:5][C:6](=[O:38])[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=1[C:13]1[CH:18]=[CH:17][N:16]=[C:15]([C:19](=[O:37])[NH:20][C@H:21]([CH2:29][C:30]2[CH:35]=[CH:34][CH:33]=[CH:32][C:31]=2[Cl:36])[C@H:22]([C:24]([O:26]CC)=[O:25])[OH:23])[CH:14]=1)(C)(C)C.[C:39]([OH:45])([C:41]([F:44])([F:43])[F:42])=[O:40].C(Cl)Cl.[OH-].[Na... | 2 |
OC1=C(C=O)C=CC(=C1)O.ClC1=C(C=CC=C1C1=CC2=C(OCCO2)C=C1)CO>O.C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.C(C)(=O)OCC.N(=NC(=O)OC(C)C)C(=O)OC(C)C>ClC1=C(COC2=CC(=C(C=O)C=C2)O)C=CC=C1C1=CC2=C(OCCO2)C=C1 | 3 |
COC(=O)C=1NC2=CC(=CC=C2C1)OC>>COC1=CC=C2C=C(NC2=C1)C | 5 |
C(C)(C)(C)OC(=O)N1CCN(CC1)CC(=O)O.N[C@H]1CC[C@H](CC1)N1C(N(C2=C(C1=O)C=C(C=N2)F)C=2C=C(C=CC2)C2=CC=CC=C2)=O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>C1(=CC(=CC=C1)N1C(N(C(C2=C1N=CC(=C2)F)=O)[C@H]2CC[C@H](CC2)NC(CN2CCN(CC2)C(=O)OC(C)(C)C)=O)=O)C2=CC=CC=C2 | 3 |
CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4:17].[CH3:18][C:19](=[O:24])[CH2:20][C:21](=[O:23])[CH3:22]>C(O)C>[C:21]([CH2:20][C:19](=[O:24])[CH3:18])(=[O:23])[CH3:22].[C:21]([CH2:20][C:19](=[O:24])[CH3:18])(=[O:23])[CH3:22].[Ti:17] | 1 |
[CH:1]([N:4]1[CH2:9][CH2:8][CH:7]([O:10][C:11]2[CH:19]=[CH:18][C:17]3[N:16]4[CH2:20][C@H:21]([CH3:25])[NH:22][C:23](=[O:24])[C:15]4=[CH:14][C:13]=3[CH:12]=2)[CH2:6][CH2:5]1)([CH3:3])[CH3:2].[CH3:26][O:27][CH2:28][CH2:29]Br.[H-].[Na+]>>[CH:1]([N:4]1[CH2:9][CH2:8][CH:7]([O:10][C:11]2[CH:19]=[CH:18][C:17]3[N:16]4[CH2:20][... | 1 |
FC1=C(N)C=CC(=C1)F.ClC(C1(CC(=NO1)C1=CC=C(C(=O)O)C=C1)O)(F)F>N(C)(C)C=O.O.c1ccncc1.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>ClC(C1(CC(=NO1)C1=CC=C(C(=O)NC2=C(C=C(C=C2)F)F)C=C1)O)(F)F | 3 |
[CH3:1][O:2][C:3](=[O:10])[CH:4]=[CH:5][CH2:6][CH2:7][CH2:8]Cl.[Br-:11].[Li+].CCCCCCC>O>[CH3:1][O:2][C:3](=[O:10])[CH:4]=[CH:5][CH2:6][CH2:7][CH2:8][Br:11] | 1 |
COC1=CC=C(C=C1)B(O)O.COC([C@@H]([C@@H](C=1SC=CN1)OCC1=CC=C(C=C1)C)NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)OC)=O.COC([C@@H]([C@@H](C=1SC=CN1)OCC1=CC=C(C=C1)C)NS(=O)(=O)C1=CC=C(C=C1)Br)=O>>COC1=CC=C(C=C1)C1=CC=C(C=C1)S(=O)(=O)N[C@@H](C(=O)O)[C@@H](C=1SC=CN1)OCC1=CC=C(C=C1)C | 5 |
C(C=C)C1(CCC2(OCCO2)CC1)NCC1=CC=C(C=C1)OC>O.ClCCl.Cl.CC(=O)C>C(C=C)C1(CCC(CC1)=O)NCC1=CC=C(C=C1)OC | 3 |
CC1=CC(=NC=C1[N+](=O)[O-])C(F)(F)F>CCO[H].[HH].[Pt](=O)=O>CC1=C(C=NC(=C1)C(F)(F)F)N | 3 |
[CH3:1][O:2][C:3](=[O:15])[C@H:4]([CH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1)[N:5]=[C:6]=[O:7].[C:16]([OH:20])([CH3:19])([CH3:18])[CH3:17]>>[CH3:1][O:2][C:3](=[O:15])[C@H:4]([CH2:8][C:9]1[CH:10]=[CH:11][CH:12]=[CH:13][CH:14]=1)[NH:5][C:6]([O:20][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:7] | 1 |
Br[C:2]1[N:7]=[C:6]2[N:8]([CH2:12][CH2:13][CH:14]3[CH2:19][CH2:18][O:17][CH2:16][CH2:15]3)[C:9](=[O:11])[NH:10][C:5]2=[N:4][CH:3]=1.BrC1C(N)=NC=C(Br)N=1.C([N:32]([CH:35]([CH3:37])[CH3:36])[CH2:33][CH3:34])(C)C.O1[CH2:43][CH2:42][CH:41](CCN)[CH2:40][CH2:39]1.C(N1C=CN=C1)(N1C=CN=C1)=[O:48]>CS(C)=O.C(OCC)(=O)C.CCCCCC.O>[O... | 1 |
COC=1C=CC=C2C=C(C(OC12)=O)C(=O)O.COC1=C(C=C(C=C1)C1=CC(=CC=C1)N)C>N(C)(C)C=O.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>COC1=C(C=C(C=C1)C1=CC(=CC=C1)NC(=O)C=1C(OC2=C(C=CC=C2C1)OC)=O)C | 3 |
ClC=1C=C(C(=O)Cl)C=CC1OC(C)C.ONC(C1=CC=CC=2CN(CCOC21)C(=O)OC(C)(C)C)=N>N(C)(C)C=O.CCN(CC)CC>ClC=1C=C(C=CC1OC(C)C)C1=NC(=NO1)C1=CC=CC=2CN(CCOC21)C(=O)OC(C)(C)C | 3 |
C(C)OC(=O)N1NC(C2=CC=CC=C12)=O.IC(CC)Cl>>C(C)OC(=O)N1N(C(C2=CC=CC=C12)=O)CCCCl | 5 |
C(C)N1C(=NC2=C1C=CC=C2)C2=CC=C(C=C2)[N+](=O)[O-]>CCO[H].[HH].[Pd]>C(C)N1C(=NC2=C1C=CC=C2)C2=CC=C(N)C=C2 | 3 |
[N+](=O)([O-])C1=CC=C(C(=O)O)C=C1>N(C)(C)C=O.CCN(CC)CC.CN(C1=CC=CC=C1)C.n1nn(O)c2ccccc12.CCN=C=NCCCN(C)C>[N+](=O)([O-])C=1C=C(C(=O)NC2=C(C(=CC=C2)C)C)C=CC1 | 3 |
ClC=1C=C(C(=O)Cl)C=CC1.NC1CC(CCC1)C(=O)C1=CC(=CC=2N1C=NC2)Cl>C1CCCO1.CCN(CC)CC.C(O)([O-])=O.[Na+]>ClC=1C=C(C(=O)NC2CC(CCC2)C(=O)C2=CC(=CC=3N2C=NC3)Cl)C=CC1 | 3 |
P(=O)(O)(O)O.C([N:10]([CH2:15][CH2:16][CH2:17][CH3:18])[CH2:11][CH2:12][CH2:13][CH3:14])CCC.Cl[C:20]1C=CC(C([C@@]2(O)[C@](C(=O)C3C=CC(Cl)=CC=3)(O)[C@@H](COC(=O)C3C=CC(Cl)=CC=3)O[C@@H]2Cl)=O)=C[CH:21]=1.[CH2:56](C(C)=O)[CH:57](C)C>>[CH:15]1([NH:10][CH:11]2[CH2:12][CH2:13][CH2:14][CH2:57][CH2:56]2)[CH2:16][CH2:17][CH2:18... | 1 |
NC1=NC=CC=C1.C1(CCCCC1)C1=NC=C2N1C1=CC(=CC=C1NC2=O)C(=O)O>C1(=CC=NC=C1)N(C)C.c1ccncc1.Cl.CN(CCCN=C=NCC)C.O.ON1N=NC2=C1C=CC=C2>C1(CCCCC1)C1=NC=C2N1C1=CC(=CC=C1NC2=O)C(=O)NC2=NC=CC=C2 | 3 |
ClC1=C(C=CC(=C1)[N+](=O)[O-])OCC1CC1>CCO[H].[Cl-].[Ca+2].[Cl-].[Fe]>ClC=1C=C(N)C=CC1OCC1CC1 | 3 |
NC1=C(C=C(C#N)C=C1)Br.C(CCC)[Sn](C1=NC=CC=C1C(F)(F)F)(CCCC)CCCC>[Cu]I.N(C)(C)C=O.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>NC1=C(C=C(C#N)C=C1)C1=NC=CC=C1C(F)(F)F | 3 |
OC1=C(C=C(C=O)C=C1)OCCCOC>>OC1=C(C=C(C=C1)C=CC(=O)OCC)OCCCOC | 5 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C@@:8]([NH:27][C:28](=[O:39])OC2C=CC([N+]([O-])=O)=CC=2)([C:16]2[CH:21]=[C:20]([C:22]([F:25])([F:24])[F:23])[CH:19]=[C:18]([F:26])[CH:17]=2)[CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)=[N:6][CH:7]=1.Cl.[F:41][C:42]1([F:48])[CH2:46][CH2:45][CH:44]([NH2:47])[CH2:43]1>C(Cl)Cl>[Cl:... | 1 |
COC=1C=C(C=CC1[N+](=O)[O-])N1CC2CN(CC(C1)O2)CCO>CCO[H].[HH].C(C)(=O)OCC.[Pt](=O)=O>NC1=C(C=C(C=C1)N1CC2CN(CC(C1)O2)CCO)OC | 3 |
[C-]#N.[Na+].ClCC(CCC=C)O>O>OC(CC#N)CCC=C | 3 |
CN(C)C=[N:4][C:5]1[S:6][C:7]([CH:13]=[O:14])=[C:8]([Cl:12])[C:9]=1[C:10]#[N:11].C(O)=O>O>[NH2:4][C:5]1[S:6][C:7]([CH:13]=[O:14])=[C:8]([Cl:12])[C:9]=1[C:10]#[N:11] | 1 |
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