smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[CH2:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH2:4][C:3](=[O:11])[NH:2]1.CO[CH:14](OC)[N:15]([CH3:17])[CH3:16]>CN(C)C=O>[CH3:14][N:15](/[CH:17]=[C:4]1/[C:3](=[O:11])[NH:2][CH2:1][C:10]2[C:5]/1=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH3:16] | 1 |
[CH2:1]([O:3][C:4]([C:6]1[NH:7][CH:8]=[CH:9][C:10]=1[NH:11][CH:12]=[C:13]([C:19](OCC)=O)[C:14]([O:16][CH2:17][CH3:18])=[O:15])=[O:5])[CH3:2].P(Cl)(Cl)([Cl:26])=O>>[Cl:26][C:19]1[C:9]2[C:10](=[C:6]([C:4]([O:3][CH2:1][CH3:2])=[O:5])[NH:7][CH:8]=2)[N:11]=[CH:12][C:13]=1[C:14]([O:16][CH2:17][CH3:18])=[O:15] | 1 |
[O:1]1[C:5]2([CH2:10][CH2:9][CH:8]([C:11](=[O:13])[CH3:12])[CH2:7][CH2:6]2)[O:4][CH2:3][CH2:2]1.[Li+].C[Si]([N-][Si](C)(C)C)(C)C.[P:24](Cl)(=[O:39])([O:32][C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=1)[O:25][C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1>C1COCC1>[P:24]([O:25][C:26]1[CH:27]=[CH:28][CH:29]=[CH:30][CH:31]... | 2 |
[NH2:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:10]=1[NH:9][CH:8]=[CH:7]2.[CH3:11][S:12](Cl)(=[O:14])=[O:13].N1C=CC=CC=1>ClCCl>[NH:9]1[C:10]2[C:6](=[CH:5][CH:4]=[CH:3][C:2]=2[NH:1][S:12]([CH3:11])(=[O:14])=[O:13])[CH:7]=[CH:8]1 | 2 |
[N:1]([C:4]1[C:9]([CH:10]([CH3:12])[CH3:11])=[CH:8][CH:7]=[CH:6][C:5]=1[CH:13]([CH3:15])[CH3:14])=[C:2]=[O:3].[C:16]1([S:22]([C:25]2([CH2:30][NH2:31])[CH2:29][CH2:28][CH2:27][CH2:26]2)(=[O:24])=[O:23])[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1>ClCCl>[C:16]1([S:22]([C:25]2([CH2:30][NH:31][C:2]([NH:1][C:4]3[C:5]([CH:13]([CH... | 1 |
COC1=CC=C(CN2CC(CCC2)C(CC)=O)C=C1>O.NN.[OH-].[K+].[Cl-].[NH4+].C(COCCO)O>COC1=CC=C(CN2CC(CCC2)CCC)C=C1 | 3 |
[H-].[Na+].[O:3]=[C:4]([CH2:11][CH2:12][CH3:13])[CH2:5][C:6]([O:8][CH2:9][CH3:10])=[O:7].Br[CH:15]([C:17]1[CH:22]=[CH:21][C:20]([C:23]2[C:24]([C:29]#[N:30])=[CH:25][CH:26]=[CH:27][CH:28]=2)=[CH:19][CH:18]=1)[CH3:16].Cl>O1CCCC1>[C:29]([C:24]1[CH:25]=[CH:26][CH:27]=[CH:28][C:23]=1[C:20]1[CH:19]=[CH:18][C:17]([CH:15]([CH:... | 1 |
BrCC(=O)C1=CC=CC=C1.C(C1=CC=CC=C1)OC(=O)N[C@@H](C(=O)O[C@H]1CN2CCC1CC2)C2=CC=CC=C2>>[Br-].C(C1=CC=CC=C1)OC(=O)N[C@@H](C(=O)O[C@H]1C[N+]2(CCC1CC2)CC(C2=CC=CC=C2)=O)C2=CC=CC=C2 | 5 |
C(=O)(C)Cl.COC(C)=O.C(#N)C[C@H]1[C@@H](C(=NN1C1=CC=C(C=C1)OC1CCN(CC1)C1=C(C=CC(=C1)OCC)F)C1=CC=C(C#N)C=C1)C.C(#N)C1=CC=C(C=C1)C1=NN([C@H]([C@@H]1C)CC(=O)OC)C1=CC=C(C=C1)OC1CCN(CC1)C1=C(C=CC(=C1)OCC)F>>C(#N)C1=CC=C(C=C1)C1=NN([C@H]([C@@H]1C)CC(=O)O)C1=CC=C(C=C1)OC1CCN(CC1)C1=C(C=CC(=C1)OCC)F | 5 |
ClC1C=CC(C)=CC=1.C([O:11][CH:12](OCC)[C:13]1[O:17][CH:16]=[CH:15][CH:14]=1)C.[Li].[B:22](OC)([O:25]C)[O:23]C.Cl>C1COCC1.C1(C2C=CC=CC=2)C=CC=CC=1.C1(C)C=CC=CC=1.O>[CH:12]([C:13]1[O:17][C:16]([B:22]([OH:25])[OH:23])=[CH:15][CH:14]=1)=[O:11] | 2 |
[F:1][C:2]1[CH:3]=[C:4]([N:16]2[C:24]3[CH:23]=[C:22]([O:25][CH3:26])[CH:21]=[C:20]([OH:27])[C:19]=3[CH:18]=[N:17]2)[CH:5]=[CH:6][C:7]=1[O:8]CC1C=CC=CC=1>C(O)C.C(OCC)(=O)C.[Pd]>[F:1][C:2]1[CH:3]=[C:4]([N:16]2[C:24]3[CH:23]=[C:22]([O:25][CH3:26])[CH:21]=[C:20]([OH:27])[C:19]=3[CH:18]=[N:17]2)[CH:5]=[CH:6][C:7]=1[OH:8] | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]2[NH:12][C:11](=[O:13])[N:10]([CH:14]3[CH2:19][CH2:18][NH:17][CH2:16][CH2:15]3)[CH2:9][CH2:8][C:7]=2[CH:20]=1.[CH2:21]([O:28][C:29]1[C:34]([CH3:35])=[CH:33][C:32]([C:36]([C:38]2[CH:43]=[C:42](Cl)[N:41]=[CH:40][N:39]=2)=[O:37])=[CH:31][C:30]=1[CH3:45])[C:22]1[CH:27]=[CH:26][CH:25]=[CH... | 1 |
C1(=CC=CC=C1)C=1C=NN(C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>>Cl.C1(=CC=CC=C1)C=1C=NNC1 | 5 |
[C:1]([O:5][C:6](=[O:11])[CH2:7][C:8]([OH:10])=O)([CH3:4])([CH3:3])[CH3:2].C(N1C=CN=C1)(N1C=CN=C1)=O.O[N:25]=[C:26]([C:28]1[CH:29]=[CH:30][C:31]([CH3:46])=[C:32]([NH:34][C:35]([C:37]2[N:41]3[CH:42]=[CH:43][CH:44]=[CH:45][C:40]3=[N:39][CH:38]=2)=[O:36])[CH:33]=1)[NH2:27]>CN1C(=O)CCC1>[N:39]1[CH:38]=[C:37]([C:35]([NH:34]... | 2 |
ClC1=C(C=CC=2NC(OC(C21)=O)=O)F>N(C)(C)C=O.O.N1[C@H](C(=O)O)CCC1>ClC1=C(C=CC2=C1C(N1[C@H](C(N2)=O)CCC1)=O)F | 3 |
OC1=CC=C(C(=O)N)C=C1.ClC1=CC=NC2=C(C=CC=C12)CN>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>NCC=1C=CC=C2C(=CC=NC12)OC1=CC=C(C(=O)N)C=C1 | 3 |
[CH3:1][C:2]1([CH3:16])[C:11]2[C:6](=[CH:7][C:8]([CH3:15])=[C:9]([C:12]([OH:14])=[O:13])[CH:10]=2)[S:5][CH2:4][CH2:3]1.[CH2:17]([O:19][C:20](=[O:28])[C:21]1[CH:26]=[CH:25][C:24](O)=[CH:23][CH:22]=1)[CH3:18].C1(N=C=NC2CCCCC2)CCCCC1>C(Cl)Cl.CN(C)C1C=CN=CC=1>[CH3:1][C:2]1([CH3:16])[C:11]2[C:6](=[CH:7][C:8]([CH3:15])=[C:9]... | 1 |
[H-].[Na+].[Cl:3][C:4]1[CH:9]=[C:8]([Cl:10])[CH:7]=[C:6]([Cl:11])[C:5]=1[OH:12].S1(=O)(=O)[N:17]2[CH2:18][CH2:19][CH2:20][C@H:16]2[CH2:15]O1.Cl>CN(C)C=O>[Cl:3][C:4]1[CH:9]=[C:8]([Cl:10])[CH:7]=[C:6]([Cl:11])[C:5]=1[O:12][CH2:15][C@@H:16]1[CH2:20][CH2:19][CH2:18][NH:17]1 | 1 |
ONC(OC(C)(C)C)=O.C(C#C)Br>CC#N.C1CCC2=NCCCN2CC1>C(C#C)ONC(OC(C)(C)C)=O | 3 |
[NH2:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:11]=1[CH:10]=[N:9][C:8]([NH:12][C:13]1[N:14]=[CH:15][C:16]([C:19]#[N:20])=[N:17][CH:18]=1)=[CH:7]2.[CH3:21][O:22][CH2:23][CH2:24][C:25](O)=[O:26].O.ON1C2C=CC=CC=2N=N1.C(N(C(C)C)CC)(C)C.Cl.C(N=C=NCCCN(C)C)C>CN(C=O)C>[C:19]([C:16]1[N:17]=[CH:18][C:13]([NH:12][C:8]2[N:9]=[CH:10][C... | 1 |
NC[C@H]1C(NCC1)=O.CC(C[C@@H]([C@H]1OC1)NC(OC1CCC1)=O)C>C(C)(C)O>O[C@@H](CNC[C@H]1C(NCC1)=O)[C@H](CC(C)C)NC(OC1CCC1)=O | 3 |
[NH2:1][C:2]1[N:7]=[C:6]([CH3:8])[C:5]([CH2:9][NH:10][C:11](=[O:30])[C:12]2[CH:17]=[CH:16][N:15]=[C:14]([CH2:18][C:19]3[CH:20]=[C:21]4[C:26](=[CH:27][CH:28]=3)[N:25]=[CH:24][C:23]([Cl:29])=[CH:22]4)[CH:13]=2)=[C:4]([CH3:31])[CH:3]=1.C1C=C(Cl)C=C(C(OO)=[O:40])C=1>C(Cl)Cl>[NH2:1][C:2]1[N+:7]([O-:40])=[C:6]([CH3:8])[C:5](... | 2 |
FC(S(=O)(=O)OCC(C(F)(F)F)(F)F)(F)F>>FC(CN1CCN(CC1)C(=O)OC(C)(C)C)(C(F)(F)F)F | 5 |
[CH3:1][Si:2]([CH3:39])([CH3:38])[CH2:3][CH2:4][O:5][CH2:6][N:7]([CH2:30][O:31][CH2:32][CH2:33][Si:34]([CH3:37])([CH3:36])[CH3:35])[C:8]1[N:13]2[N:14]=[CH:15][CH:16]=[C:12]2[N:11]=[C:10]([CH:17]2[CH2:22][CH2:21][N:20]([C:23]([O:25][C:26]([CH3:29])([CH3:28])[CH3:27])=[O:24])[CH2:19][CH2:18]2)[CH:9]=1.[I:40]N1C(=O)CCC1=O... | 1 |
FC1=C(C=CC=C1)C1=C(C=C2N3C(C(NN=C3COC2=C1)=O)C)NC1(CNC1)C>>CN1CC(C1)(C)NC=1C=C2N3C(C(NN=C3COC2=CC1C1=C(C=CC=C1)F)=O)C | 5 |
[S:1]([O-:6])(O[O-])(=O)=[O:2].[K+].[K+].[C:9](#N)C.[Cl:12][C:13]1[CH:14]=[C:15]([C:21]2[C:22]([CH2:29][N:30]3[C@@H:34]([CH3:35])[C@@H:33]([C:36]4[CH:41]=[CH:40][CH:39]=[C:38]([O:42][C:43]([F:46])([F:45])[F:44])[CH:37]=4)[O:32][C:31]3=[O:47])=[N:23][C:24](SC)=[N:25][CH:26]=2)[C:16]([O:19][CH3:20])=[N:17][CH:18]=1>O.COC... | 1 |
C[Mg]Cl.CC(=O)C1=CC(=CC=C1)I>C1CCCO1>IC=1C=C(C=CC1)C(C)(C)O | 3 |
C(C)C=1OC2=C(N1)C(=CC=C2)OC>CO[H].BrBr>BrC1=CC=C(C=2N=C(OC21)CC)OC | 3 |
C(C)(C)(C)C1=NOC(=N1)C=1C(=NN2C1NC(C=C2C2CCN(CC2)C(=O)OC(C)(C)C)=O)C>CC#N.Cl.O1CCOCC1>Cl.C(C)(C)(C)C1=NOC(=N1)C=1C(=NN2C1NC(C=C2C2CCNCC2)=O)C | 3 |
O=C1N(C(C2=CC=CC=C12)=O)C(CNC(OC(C)(C)C)=O)C1=CC=CC2=CC=CC=C12>>NC(CNC(OC(C)(C)C)=O)C1=CC=CC2=CC=CC=C12 | 5 |
ICCC.C(C1=CC=CC=C1)N1CCC(CC1)C#N>C1CCCO1.C(CCC)[Li].C(C)(C)NC(C)C.[Cl-].[NH4+]>C(C1=CC=CC=C1)N1CCC(CC1)(C#N)CCC | 3 |
C(C1=CC=CC=C1)OC(=O)N[C@@H](CC(C)C)C(=O)O.FC(C(=O)O)(F)F.C(C1=CC=CC=C1)OC1CNCC1O>ClCCl.Cl.CN(CCCN=C=NCC)C.CN1CCOCC1.ON1N=NC2=C1N=CC=C2>C(C1=CC=CC=C1)OC1CN(CC1O)C([C@@H](NC(=O)OCC1=CC=CC=C1)CC(C)C)=O | 3 |
C(#N)CC(=O)O.ClC1=C(C(=C(C(=C1O)Cl)Cl)Cl)Cl>ClCCl.C1(CCCCC1)N=C=NC1CCCCC1>ClC1=C(C(=C(C(=C1OC(CC#N)=O)Cl)Cl)Cl)Cl | 3 |
C(O[C:4](=[O:11])[C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=1)#C.Br[C:13]1[CH:21]=[CH:20][C:16]([C:17]([OH:19])=[O:18])=[CH:15][CH:14]=1.[CH3:22][Si:23]([C:26]#[CH:27])([CH3:25])[CH3:24].[Br-].C([NH+](CC)CC)C.[ClH:36]>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=CC=CC=1.C(N(CC)CC)C.... | 1 |
[Cl:1][C:2]1[C:7]([CH:8]([C:10]2[C:15]([CH:16]=[CH2:17])=[CH:14][N:13]=[C:12]([O:18][CH3:19])[CH:11]=2)[OH:9])=[CH:6][C:5]([Cl:20])=[CH:4][N:3]=1>C(Cl)Cl.O=[Mn]=O>[Cl:1][C:2]1[C:7]([C:8]([C:10]2[C:15]([CH:16]=[CH2:17])=[CH:14][N:13]=[C:12]([O:18][CH3:19])[CH:11]=2)=[O:9])=[CH:6][C:5]([Cl:20])=[CH:4][N:3]=1 | 2 |
C(C1=CC=CC=C1)OC=1C(N(C(=NC1C1=NC(=NO1)CC1=CC=C(C=C1)F)OCC)C)=O>C(=O)(C(F)(F)F)O>C(C)OC1=NC(=C(C(N1C)=O)O)C1=NC(=NO1)CC1=CC=C(C=C1)F | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][N:11]=1)[CH2:8][N:7]([C:12]1[C:17]([F:18])=[C:16]([O:19][CH3:20])[CH:15]=[C:14]([O:21][CH3:22])[C:13]=1[F:23])[C:6](=[O:24])[CH2:5]2.C(=O)([O-])[O-].[Cs+].[Cs+].Br[CH2:32][CH2:33]Cl>CN(C=O)C>[Cl:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][N:11]=1)[CH2:8][N:7]([C:12]1[C:17]([F:18])=[C:16]... | 2 |
FC1=C(C(=CC=C1[N+](=O)[O-])F)C1=CC=C2C(=NN(C2=C1F)COCC[Si](C)(C)C)C=1N(C=CN1)COCC[Si](C)(C)C>CC#N.BrN1C(CCC1=O)=O.S(=O)([O-])S(=O)[O-].[Na+].[Na+]>BrC1=CN=C(N1COCC[Si](C)(C)C)C1=NN(C2=C(C(=CC=C12)C1=C(C(=CC=C1F)[N+](=O)[O-])F)F)COCC[Si](C)(C)C | 3 |
[CH:1]([C:3]1[CH:12]=[C:11]2[C:6]([CH:7]=[C:8]([OH:16])[C:9]([C:13]([OH:15])=[O:14])=[CH:10]2)=[CH:5][CH:4]=1)=O.C(O)(=O)C.[CH3:21][CH:22]([C:24]1[CH:30]=[CH:29][C:27]([NH2:28])=[CH:26][CH:25]=1)[CH3:23].C([BH3-])#N.[Na+].Cl>CO>[OH:16][C:8]1[C:9]([C:13]([OH:15])=[O:14])=[CH:10][C:11]2[C:6]([CH:7]=1)=[CH:5][CH:4]=[C:3](... | 1 |
CC=1C=CC2=C(N=C(N=[N+]2[O-])O)C1>P(=O)(Cl)(Cl)Cl>ClC=1N=[N+](C2=C(N1)C=C(C=C2)C)[O-] | 3 |
C(C)(C)(C)N.NC1=NC2=CC=C(C=C2C(=N1)C(=O)N1CC2=CC=CC=C2C1)C=1C(=CC2=C(OCO2)C1)C=O>C1CCCO1.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>NC1=NC2=CC=C(C=C2C(=N1)C(=O)N1CC2=CC=CC=C2C1)C1=CC2=C(OCO2)C=C1CNC(C)(C)C | 3 |
[Cl:1][C:2]1[CH:3]=[N:4][C:5]2[NH:6][C:7]3[CH:8]=[C:9]([C:26](O)=[O:27])[CH:10]=[C:11]([CH:25]=3)[O:12][CH2:13][CH2:14][S:15][C:16]3[CH:24]=[C:20]([NH:21][C:22]=1[N:23]=2)[CH:19]=[CH:18][CH:17]=3.[CH2:29]([NH2:36])[C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1.C(N(CC)C(C)C)(C)C.F[P-](F)(F)(F)(F)F.N1(OC(N(C)C)=[N+](C)C)... | 1 |
[Br:1][C:2]1[CH:3]=[CH:4][C:5]([O:21][CH2:22][CH:23]([CH3:25])[CH3:24])=[C:6]([CH:20]=1)[CH2:7][N:8]([C:11]1[N:16]=[N:15][C:14]([C:17]([OH:19])=O)=[CH:13][CH:12]=1)[CH2:9][CH3:10].[CH3:26][C:27]1[C:31]([S:32]([NH2:35])(=[O:34])=[O:33])=[C:30]([CH3:36])[O:29][N:28]=1>>[CH3:26][C:27]1[C:31]([S:32]([NH:35][C:17]([C:14]2[N... | 1 |
Br[C:2]1[CH:20]=[CH:19][C:5]2=[C:6]([C:15]([O:17][CH3:18])=[O:16])[CH:7]=[C:8]3[C:13]([C:12](=[O:14])[NH:11][CH:10]=[CH:9]3)=[C:4]2[CH:3]=1.[Li+].[Cl-].[NH:23]1[CH:27]=[C:26](B2OC(C)(C)C(C)(C)O2)[CH:25]=[N:24]1.C([O-])([O-])=O.[Na+].[Na+]>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC... | 2 |
[S:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6]1[CH:7]=[CH:8][CH:9]=[C:10]2[C:15]=1[N:14]=[CH:13][N:12]=[C:11]2O.P(Cl)(Cl)(Cl)=O.ClC1C2C(=C(C3SC=CC=3)C=CC=2)N=CN=1.[CH3:38][C:39]1[N:40]=[CH:41][N:42]([C:44]2[CH:45]=[C:46]([CH:48]=[CH:49][CH:50]=2)[NH2:47])[CH:43]=1.C(=O)([O-])O.[Na+]>CN1CCN(C)C1=O.CN(C)C=O>[CH3:38][C:39]1[N:40]=... | 2 |
C1=CC(=CC=C1O)O.C(C)C(CBr)CCCC>CC#N.C([O-])([O-])=O.[K+].[K+].[N+](CCCC)(CCCC)(CCCC)CCCC.[Br-]>C(C)C(COC1=CC=C(C=C1)OCC(CCCC)CC)CCCC | 3 |
[CH2:1]([C:3]1[C:4](=[O:10])[NH:5][C:6]([CH3:9])=[CH:7][CH:8]=1)[CH3:2].[Br:11]N1C(=O)CCC1=O>CO>[Br:11][C:7]1[CH:8]=[C:3]([CH2:1][CH3:2])[C:4](=[O:10])[NH:5][C:6]=1[CH3:9] | 1 |
[C:1]([C:3]1[CH:4]=[C:5]([CH:35]=[C:36]([O:38][CH3:39])[CH:37]=1)[C:6]([NH:8][C:9]1[C:10]([CH3:34])=[C:11]2[C:17]([CH:18]3[CH2:23][CH2:22][N:21]([C:24]([CH:26]4[CH2:30][CH2:29][CH2:28][CH2:27]4)=[O:25])[C:20]([CH3:32])([CH3:31])[CH2:19]3)=[CH:16][N:15]([CH3:33])[C:12]2=[N:13][CH:14]=1)=[O:7])#[N:2].CC(O)C.N.O>>[C:1]([C... | 2 |
CC[Mg+].[Br-].ClC1=CC=C(C=2N3C(=NC21)N(CCCC3)C3=NC=C(C=C3Cl)Cl)CO>>ClC1=CC=C(C=2N3C(=NC21)N(CCCC3)C3=NC=C(C=C3Cl)Cl)C(CC)O | 5 |
C(CCO)O.OC=1C=CC(=NC1)C(=O)NC>N(C)(C)C=O.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>OCCCOC=1C=CC(=NC1)C(=O)NC | 3 |
[H-].[Na+].[CH3:3][C:4]1([CH3:12])[O:8][CH:7]([CH2:9][CH2:10][OH:11])[CH2:6][O:5]1.S(O[CH2:18][CH2:19][O:20][CH2:21][CH2:22][O:23][CH3:24])(=O)(=O)C.C(=O)(O)[O-].[Na+].C(N(CC)CC)C.C1(=O)OC(=O)CC1>C1COCC1.ClCCl>[CH3:24][O:23][CH2:22][CH2:21][O:20][CH2:19][CH2:18][O:11][CH2:10][CH2:9][CH:7]1[CH2:6][O:5][C:4]([CH3:12])([C... | 2 |
[Cl:1][C:2]1[CH:11]=[CH:10][C:9]2[N:8]=[C:7]([N:12]3[CH2:17][CH2:16][CH:15](OS(C)(=O)=O)[CH2:14][CH2:13]3)[CH:6]=[CH:5][C:4]=2[C:3]=1[C:23]([NH:25][CH2:26][C:27]12[CH2:36][CH:31]3[CH2:32][CH:33]([CH2:35][CH:29]([CH2:30]3)[CH2:28]1)[CH2:34]2)=[O:24].C(=O)([O-])[O-].[K+].[K+].[NH:43]1[CH:47]=[N:46][C:45]([SH:48])=[N:44]1... | 2 |
Br[C:2]1[CH:3]=[C:4]2[C:10]([C@@H:11]([C:13]3[C:18]([O:19][CH3:20])=[CH:17][CH:16]=[C:15]([F:21])[C:14]=3[Cl:22])[CH3:12])=[CH:9][NH:8][C:5]2=[N:6][CH:7]=1.[CH3:23][C:24]1[C:28](B2OC(C)(C)C(C)(C)O2)=[C:27]([CH3:38])[N:26]([CH2:39][C:40]([CH3:43])([OH:42])[CH3:41])[N:25]=1.C([O-])([O-])=O.[K+].[K+].O1CCOCC1>C1C=CC([P]([... | 1 |
C(C)OC=1C=NC(=NC1)N1CCC(CC1)[C@@H]1[C@@H](C1)CCOC1=CC(=C(C(=C1)F)CC(=O)OC(C)(C)C)F>ClCCl.Cl.O1CCOCC1>C(C)OC=1C=NC(=NC1)N1CCC(CC1)[C@@H]1[C@@H](C1)CCOC1=CC(=C(C(=C1)F)CC(=O)O)F | 3 |
ClC=1N=NC(=CC1)OCC=1N(N=NC1C1=NC=CC=C1)C>>C(C)OC(=O)C=1N=NC(=CC1)OCC=1N(N=NC1C1=NC=CC=C1)C | 5 |
O1CCOC12CCNCC2.COC=1C(=C2C=CC=NC2=CC1)CC=O>ClCCl.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>O1CCOC12CCN(CC2)CCC2=C1C=CC=NC1=CC=C2OC | 3 |
Cl.ClCC1N=[C:12]([NH:14][C:15]2[CH:20]=[CH:19][C:18]([O:21][CH2:22][CH3:23])=[CH:17][C:16]=2[F:24])C2C(=CC=CC=2)N=1.Cl[C:26]1[C:35]2[C:30](=[CH:31][CH:32]=[CH:33][CH:34]=2)[N:29]=[C:28]([CH2:36]Cl)[N:27]=1.C(OC1C=CC([NH2:47])=C(F)C=1)C>C(O)(C)C.Cl>[NH2:47][CH2:36][C:28]1[N:27]=[C:26]([N:14]([C:15]2[CH:20]=[CH:19][C:18]... | 1 |
CC(=C[C@H]1CC(NC1)=O)C>>C(C(C)C)[C@H]1CC(NC1)=O | 5 |
CSC1=CC=C(C=C1)C=1CCN(CC1)CCCC(=O)NC1=C(C(=O)N)C=CC=C1>CO[H].O.O.[Pd].[HH].C(C)(=O)OCC>CSC1=CC=C(C=C1)C1CCN(CC1)CCCC(=O)NC1=C(C(=O)N)C=CC=C1 | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:17](=[O:18])[C:16]2[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=2)[N:10]=[C:9]1[CH3:19].CO[CH:22](OC)[N:23]([CH3:25])[CH3:24]>CN(C)C=O>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:17](=[O:18])[C:16]2[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=2)[N:10]=[C:9]1[CH:19]=[CH:... | 1 |
[CH3:1][N:2]([CH3:38])[C:3]1[S:4][C@H:5]2[O:11][C@H:10]([CH:12]([OH:17])[C:13]([F:16])([F:15])[F:14])[C@@H:9]([O:18]CC3C=CC(OC)=CC=3)[C@H:8]([O:28]CC3C=CC(OC)=CC=3)[C@H:6]2[N:7]=1.C(O)(C(F)(F)F)=O>ClCCl>[CH3:1][N:2]([CH3:38])[C:3]1[S:4][C@H:5]2[O:11][C@H:10]([C@H:12]([OH:17])[C:13]([F:16])([F:14])[F:15])[C@@H:9]([OH:18... | 2 |
C(#N)C1=C(CN2C(N(C(=C2)C2=NC(=NC=C2)S(=O)C)C2=CC=C(C=C2)F)=O)C=CC=C1>>C(#N)C1=C(CN2C(N(C(=C2)C2=NC(=NC=C2)OC(C)C)C2=CC=C(C=C2)F)=O)C=CC=C1 | 5 |
[C:1]([NH:4][CH:5]1[CH2:9][CH2:8][N:7]([C:10]2[C:23]([F:24])=[C:22]([F:25])[C:13]([C:14]([CH2:16][C:17]([O:19][CH2:20][CH3:21])=[O:18])=[O:15])=[C:12]([F:26])[C:11]=2[F:27])[CH2:6]1)(=[O:3])[CH3:2].[CH:28](OCC)(OCC)OCC.C(OC(=O)C)(=O)C.[NH2:45][C:46]1[CH:51]=[CH:50][CH:49]=[CH:48][C:47]=1[OH:52]>>[OH:52][C:47]1[CH:48]=[... | 1 |
BrCCC=C1C2=C(OCC3=C1C=CC=N3)C=CC(=C2)C(C)(C)O.ClC1=CC=C(C=C1)N1C(CNCC1)C>>ClC1=CC=C(C=C1)N1C(CN(CC1)CCC=C1C2=C(OCC3=C1C=CC=N3)C=CC(=C2)C(C)(C)O)C | 5 |
C(C)N(C1=CN=CC2=C1C/C=C/CCCC1=C(CNC2=O)C(CC(=C1)C)=O)C1CCNCC1>>C(C)N(C1=CN=CC2=C1C/C=C/CCCC1=C(CNC2=O)C(CC(=C1)C)=O)C1CCN(CC1)C(C)C | 5 |
[O-]CC.[Na+].[Na].[C:6]([NH:9][CH:10]([C:16]([O:18][CH2:19][CH3:20])=[O:17])[C:11]([O:13][CH2:14][CH3:15])=[O:12])(=[O:8])[CH3:7].Cl.Cl[CH2:23][C:24]1[CH:25]=[N:26][C:27]2[C:32]([CH:33]=1)=[CH:31][C:30]([O:34][CH3:35])=[CH:29][CH:28]=2>C(O)C>[CH3:35][O:34][C:30]1[CH:31]=[C:32]2[C:27](=[CH:28][CH:29]=1)[N:26]=[CH:25][C:... | 1 |
C1(CC1)N.ClC=1C=C(C=CC1Cl)S[C@@H]1[C@@H]([C@H]([C@H]2OC(OC[C@H]2O1)C1=CC=CC=C1)N1N=NC(=C1)C(=O)O)OC>N(C)(C)C=O.CCN(CC)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1C=CC=C2)O[P+](N(C)C)(N(C)C)N(C)C>C1(CC1)NC(=O)C=1N=NN(C1)[C@@H]1[C@H]([C@H](O[C@H]2[C@@H]1OC(OC2)C2=CC=CC=C2)SC2=CC(=C(C=C2)Cl)Cl)OC | 3 |
FC(C=1C=C(C=C(C1)C(F)(F)F)Br)(F)F.Cl.N1C[C@H](CC1)O>C1(=CC=CC=C1)C.[Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.CC(C)(C)[O-].[Na+].C=1C=CC(=CC1)P(C=2C=CC=CC2)C3=CC=C4C=CC=CC4=C3C5=C6C=CC=CC6=CC=C5P(C=7C=CC=CC7)C=8C=CC=CC8>FC(C=1C=C(C=C(C1)C(F)(F)F)N1C[C@H](CC... | 3 |
BrCCCCCCCC.C(C)(=O)NC1=CC=CC=C1>>C(C)(=O)N(C1=CC=CC=C1)CCCCCCCC | 5 |
[C:1]([Si:5]([CH3:19])([CH3:18])[O:6][C:7]1([CH3:17])[CH2:16][CH2:15][C:10]2(OCC[O:11]2)[CH2:9][CH2:8]1)([CH3:4])([CH3:3])[CH3:2].C(O)(=O)C>O>[Si:5]([O:6][C:7]1([CH3:17])[CH2:16][CH2:15][C:10](=[O:11])[CH2:9][CH2:8]1)([C:1]([CH3:4])([CH3:3])[CH3:2])([CH3:19])[CH3:18] | 2 |
[F:1][C:2]([F:8])([F:7])[CH2:3][CH2:4][CH:5]=O.N1CCCC1.O.C1(C)C=CC([S:21](O)(=O)=O)=CC=1.[S].[N:27]#[C:28][NH2:29]>>[F:1][C:2]([F:8])([F:7])[CH2:3][C:4]1[S:21][C:28]([NH2:29])=[N:27][CH:5]=1 | 1 |
CN(C=CC(=O)C=1C=NC=CC1)C.[N+](=O)(O)[O-].CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=N)N>>CC1=C(C=C(C=C1)[N+](=O)[O-])NC1=NC=CC(=N1)C=1C=NC=CC1 | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[NH:9][C:10]([C:15]([F:18])([F:17])[F:16])=[CH:11][C:12]=2[C:13]#[N:14])=[CH:4][CH:3]=1.C([O-])(=O)C.[Na+].BrBr.S(Cl)([Cl:29])(=O)=O>C(O)(=O)C>[Cl:29][C:11]1[C:12]([C:13]#[N:14])=[C:8]([C:5]2[CH:4]=[CH:3][C:2]([Cl:1])=[CH:7][CH:6]=2)[NH:9][C:10]=1[C:15]([F:18])([F:16])[F:17] | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[C:7](Cl)[CH:6]=[C:5]([O:10][CH3:11])[N:4]=1.[NH:12]1[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]1.C1(C)C=CC=CC=1>N1C=CC=CC=1>[CH3:1][O:2][C:3]1[CH:8]=[C:7]([N:12]2[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]2)[CH:6]=[C:5]([O:10][CH3:11])[N:4]=1 | 1 |
C(C#C)O.IC1=NN(C2=NC=NC(=C21)N)C(C)C=2C=C1C=CC=CN1C2C2=NC=CC=C2>>NC1=C2C(=NC=N1)N(N=C2C#CCO)C(C)C=2C=C1C=CC=CN1C2C2=NC=CC=C2 | 5 |
S(=O)(=O)(OC)OC.FC1=C(C=CC(=C1)F)N1NC=2[C@@]3(CC[C@H](C2C1=O)C3(C)C)C>>FC1=C(C=CC(=C1)F)N1N(C=2[C@@]3(CC[C@H](C2C1=O)C3(C)C)C)C | 5 |
[C:1]([O:5][C:6]([NH:8][C@@H:9]1[CH2:17][C:16]2[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=2)[C@H:10]1[C:18]([CH2:27]COCC)([C:23]([O:25][CH3:26])=[O:24])[C:19]([O:21][CH3:22])=[O:20])=[O:7])([CH3:4])([CH3:3])[CH3:2].CS(O[C@H]1CC2C(=CC=CC=2)[C@@H]1N[C:47]([O:49][C:50](C)(C)[CH3:51])=O)(=O)=O>>[C:1]([O:5][C:6]([NH:8][C@@H:9]1[... | 2 |
FC(C=1C=C(C(=O)O)C=CC1)(F)F.Cl.N[C@@H](C(=O)N1CCC2(C(N(C(N2C2=CC=CC=C2)=O)C)=O)CC1)C(C)C>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>CC([C@H](C(=O)N1CCC2(C(N(C(N2C2=CC=CC=C2)=O)C)=O)CC1)NC(C1=CC(=CC=C1)C(F)(F)F)=O)C | 3 |
[F:1][C:2]1[CH:10]=[CH:9][C:5]([CH2:6][C:7]#[N:8])=[CH:4][CH:3]=1.[C:11](#[N:14])[CH:12]=[CH2:13].C[O-].[Na+]>CO.C1(C)C=CC=CC=1>[F:1][C:2]1[CH:10]=[CH:9][C:5]([CH2:6][C:7]#[N:8])=[CH:4][CH:3]=1.[F:1][C:2]1[CH:10]=[CH:9][C:5]([CH:6]([CH2:13][CH2:12][C:11]#[N:14])[C:7]#[N:8])=[CH:4][CH:3]=1 | 1 |
CSC=1C=C(C=CC1)B(O)O.BrC1=CC(=NC=C1)C1CC(=NN1C1=C(C=C(C=C1)F)F)C(C(F)(F)F)(F)F>CCO[H].C([O-])([O-])=O.[Na+].[Na+].COCCOC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>FC1=C(C=CC(=C1)F)N1N=C(CC1C1=NC=CC(=C1)C1=CC(=CC=C1)SC)C(C(F)(F)... | 3 |
C1(CC1)NC(CS)=O.ClC1=C(C#N)C(=C(C(=N1)OC)Cl)C>CO[H].C[O-].[Na+]>C1(CC1)NC(=O)C1=C(C=2C(=NC(=C(C2C)Cl)OC)S1)N | 3 |
C(C(C)(C)C)(=O)Cl.OC1=C(C=O)C=CC(=C1)O>ClCCl.CCN(CC)CC.CCCCCC>C(C)(C)(C)C(=O)OC1=CC(=C(C=O)C=C1)O | 3 |
NCC=1C(NC(=CC1C)C)=O.CC=1N(C2=CC=CC=C2C1C(=O)O)C1=CC=CC=C1>ClCCl.CCN(CC)CC.OC1=CC=CC=2NN=NC21>OC1=NC(=CC(=C1CNC(=O)C1=C(N(C2=CC=CC=C12)C1=CC=CC=C1)C)C)C | 3 |
C(C#C)O.BrC1=C(C=C(C(=C1)[N+](=O)[O-])OC)F>[Cu]I.N(C)(C)C=O.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Cl-].[Pd+2].c3c(P(c1ccccc1)c2ccccc2)cccc3.C(C)(C)N(C(C)C)CC>FC1=C(C=C(C(=C1)OC)[N+](=O)[O-])C#CCO | 3 |
C(#N)C=1C=CC2=C(C3C(C(O2)(C)C)(O3)O)C1>CCO[H].C(CN)N>NCCN[C@H]1[C@@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O | 3 |
C1(=CC=CC=C1)C#C.BrC=1C(=NC=C(N1)Br)N>[Cu]I.N(C)(C)C=O.CCN(CC)CC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>BrC=1N=C(C(=NC1)N)C#CC1=CC=CC=C1 | 3 |
C(CCC)(=O)Cl.C(CCCC)(=O)OC[C@]1(O[C@H](C[C@@H]1O[Si](C)(C)C(C)(C)C)N1C2=NC(=NC(=C2N=C1)N)F)C#C>O.C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC>C(CCCC)(=O)OC[C@]1(O[C@H](C[C@@H]1O[Si](C)(C)C(C)(C)C)N1C2=NC(=NC(=C2N=C1)NC(CCC)=O)F)C#C | 3 |
BrC1=CC=C2CCN(C2=C1)C(=O)OC(C)(C)C>C1(=CC=CC=C1)C.ClCCl.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.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)(=O)[O-].[K+]>CC1(OB(OC1(C)C)C1=CC=C2CCN(C2=C1)C(=O)OC(C)(C)C)C | 3 |
C(OC([N:8]1[CH2:13][CH2:12][C:11]([C:20]#[N:21])([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][N:15]=2)[CH2:10][CH2:9]1)=O)(C)(C)C.[ClH:22].O1CCOCC1>>[ClH:22].[C:20]([C:11]1([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][N:15]=2)[CH2:12][CH2:13][NH:8][CH2:9][CH2:10]1)#[N:21] | 1 |
C1(=CC=CC=C1)C#C.F[P-](F)(F)(F)(F)F.[K+].C1(=C(C(=CC(=C1)C)C)N=NNC1=C(C=C(C=C1C)C)C)C>ClCCl.ClOC(C)(C)C>F[P-](F)(F)(F)(F)F.CC1=C(C(=CC(=C1)C)C)[NH+]1NN(C(=C1)C1=CC=CC=C1)C1=C(C=C(C=C1C)C)C | 3 |
[C-]#N.[Na+].C1CCN[C@H]2CCC3=C([C@@H]12)C=C(C=C3)N>O.S(O)(O)(=O)=O.N(=O)[O-].[Na+].[Cu+].[C-]#N>C1CCN[C@H]2CCC3=C([C@@H]12)C=C(C=C3)C#N | 3 |
BrC1C=CC(S(O[C@H:12]2[C@@H:19]3[C@@H:15]([CH2:16][N:17]([C:20]4[CH:25]=[CH:24][CH:23]=[C:22]([C:26]([F:29])([F:28])[F:27])[N:21]=4)[CH2:18]3)[CH2:14][CH2:13]2)(=O)=O)=CC=1.[NH:30]1[CH:34]=[CH:33][N:32]=[CH:31]1>C1(C)C=CC=CC=1>[N:30]1([C@@H:12]2[C@@H:19]3[C@@H:15]([CH2:16][N:17]([C:20]4[CH:25]=[CH:24][CH:23]=[C:22]([C:2... | 1 |
C(=O)(OC(C)(C)C)N(C)CC(=O)O.OC[C@H]1CN(C(O1)=O)C1=CC=C2C=C(NC(C2=C1)=O)C1=C(C=CC=C1)C(F)(F)F>>O=C1O[C@H](CN1C1=CC=C2C=C(NC(C2=C1)=O)C1=C(C=CC=C1)C(F)(F)F)COC(CN(C)C(=O)OC(C)(C)C)=O | 5 |
[H-].[Na+].[C:3](=[N:16][OH:17])([C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.Br[CH2:19][CH2:20][C:21]1[C:25]2[CH:26]=[CH:27][CH:28]=[C:29]([O:30][CH2:31][C:32]([O:34][CH3:35])=[O:33])[C:24]=2[O:23][C:22]=1[CH3:36].C(O)(=O)C>CN(C=O)C.O>[C:4]1([C:3](=[N:16][O:17][CH2:19][CH2:20... | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.CC(C)(C)OC=O.C1(CCCCC1)C(CC(=O)O)N>[OH-].[Na+]>C1(CCCCC1)C(CC(=O)O)NC(=O)OC(C)(C)C | 3 |
CC1NCCCC1.FC1=C(C=C(C#N)C=C1)C(F)(F)F>CS(=O)C>CC1N(CCCC1)C1=C(C=C(C#N)C=C1)C(F)(F)F | 3 |
Cl[C:2]1[C:11]([N+:12]([O-:14])=[O:13])=[CH:10][C:5]([C:6]([O:8][CH3:9])=[O:7])=[CH:4][C:3]=1[N+:15]([O-:17])=[O:16].[NH:18]([CH2:22][CH2:23][OH:24])[CH2:19][CH2:20][OH:21]>>[OH:21][CH2:20][CH2:19][N:18]([C:2]1[C:11]([N+:12]([O-:14])=[O:13])=[CH:10][C:5]([C:6]([O:8][CH3:9])=[O:7])=[CH:4][C:3]=1[N+:15]([O-:17])=[O:16])[... | 1 |
BrC1=CC=C(C=C1)C(CCOC1OCCCC1)C>CO[H].[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CCN(CC)CC.C=1C=CC(=CC1)P(CCCP(C=2C=CC=CC2)C=3C=CC=CC3)C=4C=CC=CC4>O1C(CCCC1)OCCC(C)C1=CC=C(C(=O)OC)C=C1 | 3 |
CN(CCNC=1N=[N+](C2=C(N1)C=CC=1CCCCC12)[O-])C>ClCCl.C(=O)(C(F)(F)F)O>[O-][N+]1=NC(=[N+](C2=C1C=1CCCCC1C=C2)[O-])NCCN(C)C | 3 |
S(=O)(=O)(OC)OC.COC=1C=C(C(C(=O)O)=C(C1)OC)N>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>NC1=C(C(=O)OC)C(=CC(=C1)OC)OC | 3 |
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