smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
I[C@@H]1[C@@H](O[Si](CC)(CC)CC)O[C@@H]([C@H]([C@@H]1O)O)CO.C(C)[Si](O[C@H]1[C@H]([C@@H](O)[C@H](O)[C@H](O1)CO)I)(CC)CC>>I[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO | 5 |
[N+:1]([C:4]1[CH:5]=[C:6]([CH:11]=[CH:12][C:13]=1[OH:14])[C:7]([O:9][CH3:10])=[O:8])([O-:3])=[O:2].C([NH:22][CH2:23][CH2:24]O)(OC(C)(C)C)=O.C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.CC(OC(/N=N/C(OC(C)C)=O)=O)C>C1COCC1.C(Cl)Cl.C(O)(C(F)(F)F)=O>[N+:1]([C:4]1[CH:5]=[C:6]([CH:11]=[CH:12][C:13]=1[O:14][CH2:24][CH2:23][NH2:22])... | 1 |
[N+](=O)([O-])C=1C=C(C(=O)Cl)C=CC1.NC1=NC=C(C=C1)Br>>BrC=1C=CC(=NC1)NC(C1=CC(=CC=C1)[N+](=O)[O-])=O | 5 |
N12CCN(C(CC1)CC2)C=2C=CC(=C(C(=O)NCC(=O)NC(C)C)C2)[N+](=O)[O-]>>NC1=C(C(=O)NCC(=O)NC(C)C)C=C(C=C1)N1CCN2CCC1CC2 | 5 |
COC(C1=CC(=CC=C1NC(C)=O)N1C(=CC=C1C)C1=C(C=CC(=C1)Br)OCC1=CC=C(C=C1)F)=O>>BrC=1C=CC(=C(C1)C=1N(C(=CC1)C)C=1C=C(C(=O)O)C(=CC1)NC(C)=O)OCC1=CC=C(C=C1)F | 5 |
O=S1CCC(CC1)C1=CC=C(C=C1)N1C(O[C@H](C1)CNC(C)=O)=O>>O=S1(CCC(C=C1)C1=CC=C(C=C1)N1C(O[C@H](C1)CNC(C)=O)=O)=O | 5 |
S(=O)(=O)(C)Cl.OC1(C2CC(C(C1)CC2)=O)C=2C=NC=CC2>>N1=CC(=CC=C1)C=1C2CC(C(C1)CC2)=O | 5 |
C1(C(O)COC2C=CC=C(C(OCC3C=CC(OC)=CC=3)(C(F)(F)F)C(F)(F)F)C=2)C=CC=CC=1.COC(=O)CC1C=CC=C(O)C=1.[CH3:48][O:49][C:50](=[O:93])[CH2:51][C:52]1[CH:57]=[CH:56][CH:55]=[C:54]([O:58][CH:59]([C:87]2[CH:92]=[CH:91][CH:90]=[CH:89][CH:88]=2)[CH2:60][O:61][C:62]2[CH:67]=[CH:66][CH:65]=[C:64]([C:68]([O:77]CC3C=CC(OC)=CC=3)([C:73]([F... | 1 |
[C:1]([OH:7])(=O)/[CH:2]=[CH:3]/[CH2:4][CH3:5].CN1CCOCC1.ClC(OCC(C)C)=O.[F:23][C:24]1[CH:29]=[CH:28][C:27]([CH2:30][CH2:31][NH2:32])=[CH:26][CH:25]=1>O1CCCC1.C(OCC)(=O)C>[F:23][C:24]1[CH:29]=[CH:28][C:27]([CH2:30][CH2:31][NH:32][C:1](=[O:7])/[CH:2]=[CH:3]/[CH2:4][CH3:5])=[CH:26][CH:25]=1 | 1 |
[ClH:1].C(OCC)(=O)C.[CH2:8]([C:25]1[N:29]([CH2:30][CH2:31][CH2:32][N:33]([CH3:35])[CH3:34])[C:28]2[CH:36]=[CH:37][CH:38]=[CH:39][C:27]=2[N:26]=1)[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH3:24]>C(OCC)(=O)C>[ClH:1].[CH2:8]([C:25]1[N:29]([CH2:... | 1 |
C(C)OC(CC(CCCCCCC)C)=O>C(C)OCC.S(O)(O)(=O)=O.[H-].[Al+3].[Li+].[H-].[H-].[H-]>CC(CCO)CCCCCCC | 3 |
C(C)(C)(C)OC(=O)N1CCC(=CC1)B1OC(C(O1)(C)C)(C)C.ClC1=NC=NC=C1I>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.COCCOC.C1(=CC=CC=C1)P([C-]1C=CC=C1)C1=CC=CC=C1.[C-]1(C=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.[Fe+2].P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>ClC1=NC=NC=C1C1=CCN(CC1)C(=O)OC(C)(C)C | 3 |
NC=1C=C(C(=O)OC)C=CC1C.N=1C=C(N2C1C=CC=C2)C(=O)O>>N=1C=C(N2C1C=CC=C2)C(=O)NC=2C=C(C(=O)OC)C=CC2C | 5 |
I[C:2]1[CH:30]=[CH:29][C:5]([O:6][CH2:7][CH2:8][C:9]2[CH:28]=[CH:27][C:12]([CH2:13][N:14]3[CH2:19][CH2:18][N:17]([C:20]([O:22][C:23]([CH3:26])([CH3:25])[CH3:24])=[O:21])[CH2:16][CH2:15]3)=[CH:11][CH:10]=2)=[CH:4][CH:3]=1.[CH:31]1([B-](F)(F)F)[CH2:33][CH2:32]1.[K+].C12(P(C34CC5CC(CC(C5)C3)C4)CCCC)CC3CC(CC(C3)C1)C2.C([O-... | 1 |
C1(O)=CC(O)=CC=C1.ClC1=C(C#N)C(=CC=C1)C(F)(F)F>>C(#N)C1=C(OC2=CC(=CC=C2)O)C=CC=C1C(F)(F)F | 5 |
[CH2:1](/[C:3](=[CH:7]\[CH:8]([OH:10])[CH3:9])/[C:4]([NH2:6])=[O:5])[CH3:2].N1C=CC=CC=1.C1COCC1.[Cl:22][CH2:23][C:24](Cl)=[O:25]>CN(C1C=CN=CC=1)C.C1(C)C=CC=CC=1.Cl>[CH2:1](/[C:3](=[CH:7]\[CH:8]([O:10][C:24](=[O:25])[CH2:23][Cl:22])[CH3:9])/[C:4]([NH2:6])=[O:5])[CH3:2] | 1 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([C:14]([OH:16])=O)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].ClC1N=C(OC)N=C(OC)N=1.CN1CCOCC1.[CH:35]([C:38]1[CH:43]=[CH:42][C:41]([NH2:44])=[CH:40][CH:39]=1)([CH3:37])[CH3:36]>C(#N)C>[C:1]([O:5][C:6]([N:8]1[CH2:9][CH2:10][CH:11]([C:14](=[O:16])[NH:44][C:41]2[CH:42]=... | 1 |
[Br-].C[Mg+].FC(OC1=NC=CC(=C1)C#N)F>C1CCCO1.C(C)OCC.C(C)(=O)O.C(O)([O-])=O.[Na+]>FC(OC1=NC=CC(=C1)C(C)=O)F | 3 |
C(=S)=S.S.C=1C=CC=2C(C1)=CN=NC2NN>c1ccncc1.CCN(CC)CC>N=1N=C(N2C1C1=CC=CC=C1C=N2)S | 3 |
[CH2:1]=[C:2]1[C:9]2[S:8][CH:7]=[CH:6][C:5]=2[CH:4]2[CH2:10][N:11]([CH:13]([C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=3)[CH3:14])[CH2:12][CH:3]12>CO.[Pd]>[CH3:1][CH:2]1[C:9]2[S:8][CH:7]=[CH:6][C:5]=2[CH:4]2[CH2:10][N:11]([CH:13]([C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=3)[CH3:14])[CH2:12][CH:3]12 | 1 |
NC1CC(NC(C1)(C)C)(C)C.FC1=C(COC=2C=3N(C=CC2)C(=C(N3)C)C(=O)O)C(=CC=C1)F>N(C)(C)C=O.CN1CCOCC1.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.[B-](F)(F)(F)F>FC1=C(COC=2C=3N(C=CC2)C(=C(N3)C)C(=O)NC3CC(NC(C3)(C)C)(C)C)C(=CC=C1)F | 3 |
[CH2:1]([C:3]1[C:8]([CH2:9][OH:10])=[CH:7][CH:6]=[CH:5][C:4]=1[NH:11][C:12]1[C:21]2[C:16](=[CH:17][C:18]([OH:24])=[C:19]([O:22][CH3:23])[CH:20]=2)[N:15]=[CH:14][C:13]=1[C:25]([NH2:27])=[O:26])[CH3:2].CS(O[CH:33]1[CH2:38][CH2:37][N:36]([C:39]([O:41][C:42]([CH3:45])([CH3:44])[CH3:43])=[O:40])[CH2:35][CH2:34]1)(=O)=O.C(=O... | 2 |
FC(F)(F)C([O:5][C:6](=[O:11])[C:7]([F:10])([F:9])[F:8])=O.[F:14][C:15]([F:20])([F:19])[C:16]([O-:18])=[O:17].[K+].FC(F)(F)C(OO)=O>FC(F)(F)C(O)=O>[F:14][C:15]([F:20])([F:19])[C:16]([O:18][O:5][C:6](=[O:11])[C:7]([F:8])([F:9])[F:10])=[O:17] | 1 |
Cl[C:2]1[C:11]2[C:6](=[CH:7][C:8]([O:14][CH3:15])=[C:9]([O:12][CH3:13])[CH:10]=2)[N:5]=[CH:4][N:3]=1.C(O[C:21](=[O:29])[NH:22][CH:23]1[CH2:28][CH2:27][NH:26][CH2:25][CH2:24]1)(C)(C)C.[N+](C1C=CC(OC(=O)[NH:41][C:42]2[CH:47]=[CH:46][C:45]([N:48]3[CH2:53][CH2:52][O:51][CH2:50][CH2:49]3)=[CH:44][CH:43]=2)=CC=1)([O-])=O>>[C... | 2 |
[C:1]([C:4]1[CH:5]=[CH:6][C:7]2[O:11][C:10]([CH3:13])([CH3:12])[S:9][C:8]=2[CH:14]=1)([OH:3])=O.C(Cl)(=O)[C:16]([Cl:18])=O.Cl>CCOCC>[Cl:18][CH2:16][C:1]([C:4]1[CH:5]=[CH:6][C:7]2[O:11][C:10]([CH3:13])([CH3:12])[S:9][C:8]=2[CH:14]=1)=[O:3] | 1 |
N1C(C=CC=2C(CCCC12)=O)=O>>ClC1=NC=2CCCC(C2C=C1)=O | 5 |
NC=1C(=NNC1)C1=NC=2C(=CC=3C(C(N(C3C2)CC)=O)(C)C)N1>C(C(C)C)OC(=O)Cl>C(C(C)C)OC(NC=1C(=NNC1)C1=NC=2C(=CC=3C(C(N(C3C2)CC)=O)(C)C)N1)=O | 3 |
[F:1][C:2]([CH3:17])([CH3:16])[CH:3]([NH:8]C(=O)OC(C)(C)C)[C:4]([NH:6][CH3:7])=[O:5].[ClH:18].C(OCC)C>ClCCl>[ClH:18].[NH2:8][CH:3]([C:2]([F:1])([CH3:17])[CH3:16])[C:4]([NH:6][CH3:7])=[O:5] | 1 |
C[C@@H]1OCC2([C@@H]1N)CCNCC2.ClC1=NC=CC(=C1Cl)C=1N(N=C2NC(N(C(C21)=O)C)=O)CC2=CC=C(C=C2)OC>N(C)(C)C=O.O.C(C)(=O)OCC.C1CCC2=NCCCN2CC1.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1C=CC=C2)O[P+](N(C)C)(N(C)C)N(C)C>N[C@@H]1[C@@H](OCC12CCN(CC2)C=2N(C(C=1C(N2)=NN(C1C1=C(C(=NC=C1)Cl)Cl)CC1=CC=C(C=C1)OC)=O)C)C | 3 |
C(C)(C)(C)OC(=O)N1CC(C(CC1)=O)Br.ClC1=C(C(N)=N)C=C(C=C1)OC>CC#N.O.C([O-])([O-])=O.[K+].[K+]>ClC1=C(C=C(C=C1)OC)C1=NC2=C(CN(CC2)C(=O)OC(C)(C)C)N1 | 3 |
Cl.NCC(=O)NC1=CC=C(C=C1)C#N>O.C(O)([O-])=O.[Na+]>NCC(=O)NC1=CC=C(C=C1)C#N | 3 |
C(C1=CC=CC=C1)(=O)Cl.N1(CCNCC1)CCCOC1=C2CCC(NC2=CC=C1)=O>c1ccncc1>Cl.C(C1=CC=CC=C1)(=O)N1CCN(CC1)CCCOC1=C2CCC(NC2=CC=C1)=O | 3 |
CC=1C=CC(NN1)=O>C(Cl)(Cl)(Cl)[H].BrN1C(CCC1=O)=O.C(C1=CC=CC=C1)(=O)OOC(C1=CC=CC=C1)=O>BrCC=1C=CC(NN1)=O | 3 |
C[Si](C)(C)Cl.COC(=O)CCN(CCC(=O)OC)CC1=CC=CC=C1>C1(=CC=CC=C1)C.[Na].C(C)(=O)OCC>C(C1=CC=CC=C1)N1CCC(=C(CC1)O[Si](C)(C)C)O[Si](C)(C)C | 3 |
Cl.O=C1NC(CCC1C=1C(=NC2=C(C=CC=C2C1)NCC(=O)O)C)=O.ClC1=CC=C2C(=C(N(C2=C1C=1C(=NN(C1C)C)C)CCN1CCNCC1)C(=O)O)CCCOC1=CC=CC2=CC(=CC=C12)F>N(C)(C)C=O.CS(=O)C.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>ClC1=CC=C2C(=C(N(C2=C1C=1C(=NN(C1C)C)C)CCN1CCN(CC1)C(CNC=1C=CC=C2C=C(C(=NC12)C)C1C(NC(CC1)=O... | 3 |
[CH2:1]([O:3][C:4]([C:6]1[N:7]([CH3:16])[C:8]([CH2:14][CH3:15])=[C:9]([C:12]#[N:13])[C:10]=1I)=[O:5])[CH3:2].[Cl-].C([N+]1C=CC=CC=1)CCCCC.[Br:30][C:31]1[CH:36]=[CH:35][C:34](B(O)O)=[CH:33][CH:32]=1.C([O-])([O-])=O.[Na+].[Na+]>CC([O-])=O.CC([O-])=O.[Pd+2].C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.CCOC(C)=O.O>[Br:30][C:31]1... | 1 |
[NH:1]1[CH2:6][CH2:5][CH:4]([N:7]2[C:15]3[C:10](=[N:11][CH:12]=[CH:13][CH:14]=3)[NH:9][C:8]2=[O:16])[CH2:3][CH2:2]1.Cl[C:18]1[N:23]=[C:22]([CH3:24])[N:21]=[C:20]([C:25]([C:27]2[CH:37]=[C:36]([CH3:38])[C:30]3[N:31]([CH3:35])[C:32](=[O:34])[O:33][C:29]=3[CH:28]=2)=[O:26])[CH:19]=1.CCN(C(C)C)C(C)C>CN(C=O)C>[CH3:35][N:31]1... | 1 |
C(C)(C)(C)OC(=O)NCCC=1C=C(C(=O)O)C=C(C1)CN1C(C=2N(C=3C(=C(C=CC3C2CCCOC2=CC(=C(C(=C2)C)Cl)C)Cl)C=2C(=NN(C2C)C)C)CCC1)=O>CC#N.C1CCCO1.CO[H].Cl.O1CCOCC1>NCCC=1C=C(C(=O)O)C=C(C1)CN1C(C=2N(C=3C(=C(C=CC3C2CCCOC2=CC(=C(C(=C2)C)Cl)C)Cl)C=2C(=NN(C2C)C)C)CCC1)=O | 3 |
[OH-].[Na+].C(=O)([O-])O.[Na+].[CH3:8][C:9]([NH2:14])([CH3:13])[CH2:10][S:11][CH3:12].[C:15](Cl)(=[O:25])[C:16]1[C:17](=[CH:21][CH:22]=[CH:23][CH:24]=1)[C:18](Cl)=[O:19].C1(=O)NC(=[O:33])C2=CC=CC1=C2.OO.[CH3:40][C:41]1[CH:47]=[C:46]([C:48]([F:57])([C:53]([F:56])([F:55])[F:54])[C:49]([F:52])([F:51])[F:50])[CH:45]=[CH:44... | 1 |
CS(=O)(=O)Cl.BrC=1C=C(C=CC1F)C1OCCC(C1)O>>BrC=1C=C(C=CC1F)C1OCCC(C1)OS(=O)(=O)C | 5 |
O=P(Cl)(Cl)[Cl:3].[Cl:6][CH2:7][CH2:8][C:9](=O)[CH2:10][C:11]1[CH:16]=[CH:15][C:14]([CH3:17])=[CH:13][CH:12]=1.CN([CH:22]=[O:23])C>>[Cl:3][C:10]([C:11]1[CH:16]=[CH:15][C:14]([CH3:17])=[CH:13][CH:12]=1)=[C:9]([CH2:8][CH2:7][Cl:6])[CH:22]=[O:23] | 1 |
FC(C1=CC=CC(=N1)C(=O)O)(F)F.NC=1C(=CC(=C(C1)C1=CC2=C(N=C(N=C2)NC2COC2)N2C1=NCC2)C)F>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>FC1=C(C=C(C(=C1)C)C1=CC2=C(N=C(N=C2)NC2COC2)N2C1=NCC2)NC(C2=NC(=CC=C2)C(F)(F)F)=O | 3 |
[NH:1]1[C:9]2[C:4](=[CH:5][C:6]([NH:10][C:11]([NH2:13])=[S:12])=[CH:7][CH:8]=2)[CH:3]=[CH:2]1.Br[CH2:15][C:16](=O)[C:17]([O:19]CC)=[O:18]>C(O)C>[NH:1]1[C:9]2[C:4](=[CH:5][C:6]([NH:10][C:11]3[S:12][CH:15]=[C:16]([C:17]([OH:19])=[O:18])[N:13]=3)=[CH:7][CH:8]=2)[CH:3]=[CH:2]1 | 1 |
FC1=C(C=C(C=C1)N1N=C(C=C1CO)C(F)(F)F)C#N>>FC1=C(C=C(C=C1)N1N=C(C=C1C(=O)O)C(F)(F)F)C#N | 5 |
[CH2:1]([C@@:4]1([CH3:31])[CH2:9][C@H:8]([C:10]2[CH:15]=[CH:14][CH:13]=[C:12]([Cl:16])[CH:11]=2)[C@@H:7]([C:17]2[CH:22]=[CH:21][C:20]([Cl:23])=[CH:19][CH:18]=2)[N:6]([C@@H:24]([CH2:28][CH3:29])[C:25](=[O:27])[CH3:26])[C:5]1=[O:30])[CH:2]=[CH2:3].CCC(C)[BH-](C(C)CC)C(C)CC.[Li+]>C1COCC1>[CH2:1]([C@@:4]1([CH3:31])[CH2:9][... | 1 |
[Si](C)(C)(C(C)(C)C)OCCN1N=C2C=CC(=CC2=C1)C1=NN(C(=C1C1=C2C=NN(C2=CC(=C1Cl)C)C1OCCCC1)C)C1CC2(CN(C2)C(=O)OC(C)(C)C)C1>>ClC=1C(=C2C=NN(C2=CC1C)C1OCCCC1)C=1C(=NN(C1C)C1CC2(CN(C2)C(=O)OC(C)(C)C)C1)C1=CC2=CN(N=C2C=C1)CCO | 5 |
C12COCC(N1C1=NC=3N(C=C1)N=CC3C(=O)OCC)C2>O.CCO[H].O[Li].O>C12COCC(N1C1=NC=3N(C=C1)N=CC3C(=O)O)C2 | 3 |
[CH:1]1[C:11]2[C:10]3=[CH:12][C:13]4[CH:14]=[CH:15][C:16]([C:19]([O:21]C)=O)=[CH:17][C:18]=4[N:9]3[CH2:8][CH:7]=[CH:6][C:5]=2[CH:4]=[CH:3][CH:2]=1.Cl.C1C2C3C(C(=O)N2CC[NH:25]1)=CC=CC=3.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CN(C)S(N)(=O)=O.Cl.CN(C)CCCN=C=NCC>CN(C=O)C.O.CN(C1C=CN=CC=1)C.CC(N(C)C)=O.C(N(C... | 1 |
[NH:1]([C:6]([O:8][C:9]([CH3:12])([CH3:11])[CH3:10])=[O:7])[CH2:2][C:3]([OH:5])=[O:4].[NH2:13][C@H:14]([C:16]([O:18][CH3:19])=[O:17])[CH3:15].[ClH:20].Cl>O1CCOCC1>[NH:1]([C:6]([O:8][C:9]([CH3:12])([CH3:11])[CH3:10])=[O:7])[CH2:2][C:3]([NH:13][C@H:14]([C:16]([O:18][CH3:19])=[O:17])[CH3:15])=[O:5].[NH2:1][CH2:2][C:3]([NH... | 1 |
Br.BrCCCN.COC1=CC(C2=C(N=C(S2)C)C1=O)=O>>BrCCCNC1=CC(C2=C(N=C(S2)C)C1=O)=O | 5 |
Cl.[NH2:2][C@@H:3]([C:6]1[CH:7]=[N:8][CH:9]=[CH:10][CH:11]=1)[CH2:4][OH:5].[OH-].[K+].C1C[O:17][CH2:16]C1.ClC(Cl)(OC(=O)OC(Cl)(Cl)Cl)Cl>O>[N:8]1[CH:9]=[CH:10][CH:11]=[C:6]([C@H:3]2[CH2:4][O:5][C:16](=[O:17])[NH:2]2)[CH:7]=1 | 1 |
OC=1C=C(C(=O)OC)C=C(C1O)O.CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCN=[N+]=[N-]>C([O-])([O-])=O.[K+].[K+].CC(=O)C.[Br-].C(CCC)[N+](CCCC)(CCCC)CCCC>N(=[N+]=[N-])CCOCCOCCOC=1C=C(C(=O)OC)C=C(C1OCCOCCOCCN=[N+]=[N-])OCCOCCOCCN=[N+]=[N-] | 3 |
C1COCCN1.[N+](=O)([O-])C1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)C1=CC(=NO1)N>CC#N.C1CCC2=NCCCN2CC1>CC(CN1CCOCC1)(C)C1=CC(=NO1)N | 3 |
[NH2:1][C:2]1[CH:3]=[C:4]([CH:21]=[CH:22][C:23]=1[CH3:24])[O:5][C:6]1[CH:7]=[CH:8][C:9]2[N:10]([CH:12]=[C:13]([NH:15][C:16]([CH:18]3[CH2:20][CH2:19]3)=[O:17])[N:14]=2)[N:11]=1.[CH3:25][C:26]1[S:27][C:28]([S:32](Cl)(=[O:34])=[O:33])=[C:29]([CH3:31])[N:30]=1.O>N1C=CC=CC=1>[CH3:25][C:26]1[S:27][C:28]([S:32]([NH:1][C:2]2[C... | 1 |
CN1N=CC(=C1)C1=CC=2N(C(N1)=O)C=CN2.CO.CCN(C(C)C)C(C)C.CCOC(=O)C>ClCCl.C(C)(C)N(C(C)C)CC>ClC1=NC(=CC=2N1C=CN2)C=2C=NN(C2)C | 3 |
Cl.Cl.[NH2:3][C:4]1[C:19]([Cl:20])=[CH:18][C:7]([C:8]([NH:10][CH2:11][CH:12]2[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]2)=[O:9])=[C:6]([O:21][CH3:22])[CH:5]=1.[C:23]1([S:33][CH2:34][CH2:35][CH2:36][CH2:37][CH2:38]Br)[C:32]2[C:27](=[CH:28][CH:29]=[CH:30][CH:31]=2)[CH:26]=[CH:25][CH:24]=1>>[NH2:3][C:4]1[C:19]([Cl:20])=[CH:1... | 1 |
BrC=1C=CC(=C(C1)C1=C(C=NN1COCC[Si](C)(C)C)NC(=O)C=1C=NN2C1N=CC=C2)OC(F)F>C1(=CC=CC=C1)C.[H-].[Na+].C1(=CC=CC=C1)P(C1=CC=CC=2C(C3=CC=CC(=C3OC12)P(C1=CC=CC=C1)C1=CC=CC=C1)(C)C)C1=CC=CC=C1.C(C)(C)[Si](S)(C(C)C)C(C)C.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C... | 3 |
COC=1C(=C(CC=2C(=C(C(=O)N[C@@H](C)C3=CC=CC=C3)C=CC2)C2=CC=NC=C2)C(=C(C1OC)OC)OC)C>CC#N.O.C(O)([O-])=O.[Na+].[N+](=O)([O-])[O-].[NH4+].[Ce+4].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]>COC=1C(C(=C(C(C1OC)=O)CC=1C(=C(C(=O)N[C@@H](C)C2=CC=CC=C2)C=CC1)C1=CC=NC=C1)C)=O | 3 |
C(C)(=O)O[C@H]1CN([C@H](C1)C1=NC(=C2N1C1=C(N=C2)N(C=C1)S(=O)(=O)C1=CC=C(C)C=C1)C=1C=C2CCCOC2=CC1)C(C)=O>>O1CCCC2=CC(=CC=C12)C=1N=C(N2C1C=NC1=C2C=CN1S(=O)(=O)C1=CC=C(C)C=C1)[C@H]1C[C@H](CN1)O | 5 |
FC=1C=C(C=CC1F)[N+](=O)[O-].C(=O)(OC(C)(C)C)N1CC(NCC1)C>>FC1=C(C=CC(=C1)[N+](=O)[O-])N1C(CN(CC1)C(=O)OC(C)(C)C)C | 5 |
COC1=C(C=CC(=C1)OC(F)(F)F)O.ClC=1C(=C(C(=O)O)C(=CC1OC)I)C>[Cu]I.N(C)(C)C=O.c1ccncc1.C(=O)([O-])[O-].[Cs+].[Cs+].[Cu]>ClC=1C(=C(C(=O)O)C(=CC1OC)OC1=C(C=C(C=C1)OC(F)(F)F)OC)C | 3 |
C(C)(C)(C)OC(=O)N1CC=2C=C(C=NC2CC1)CCC=1N=NC(=CC1)OCC1=CC=CC=C1>>C(C1=CC=CC=C1)OC1=CC=C(N=N1)CCC=1C=NC=2CCNCC2C1 | 5 |
ClC(=O)OC1=CC=CC=C1.FC(C1=NSC(=C1)N)(F)F>O.C1CCCO1.C(C)(=O)OCC.C([O-])([O-])=O.[Na+].[Na+]>FC(C1=NSC(=C1)NC(OC1=CC=CC=C1)=O)(F)F | 3 |
C(OC)(OC)OC.C(CCCCCCCCC)=O>CO[H].C1(=CC=C(C=C1)S(=O)(=O)O)C>COC(CCCCCCCCC)OC | 3 |
Cl[CH2:2][C:3]([NH:5][C:6]1[CH:7]=[C:8]([CH:33]=[C:34]([C:36]([F:39])([F:38])[F:37])[CH:35]=1)[C:9]([NH:11][C:12]1[CH:17]=[CH:16][CH:15]=[C:14]([C:18]2[N:23]3[N:24]=[C:25]([C:27]4[CH:32]=[CH:31][N:30]=[CH:29][CH:28]=4)[CH:26]=[C:22]3[N:21]=[CH:20][CH:19]=2)[CH:13]=1)=[O:10])=[O:4].[NH:40]1[CH2:44][CH2:43][CH2:42][CH2:4... | 2 |
BrC1=CSC=C1.C(C)(C)(C)OC(=O)N1C(CCC(C1)C)=O>O.C1CCCO1.C(CCC)[Li].[Cl-].[NH4+]>CC(CNC(OC(C)(C)C)=O)CCC(C1=CSC=C1)=O | 3 |
[CH2:1]([C@@H:5]1[NH:10][CH2:9][C@H:8]([C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[NH:7][C:6]1=[O:17])[CH:2]([CH3:4])[CH3:3].[Cl:18][C:19]1[CH:24]=[CH:23][C:22]([C@@H:25]2[CH2:27][C@H:26]2[C:28](O)=[O:29])=[CH:21][CH:20]=1.C([C@@H]1N(C([C@@H]2C[C@H]2C2C=CC=CC=2)=O)C[C@H](CC(C)C)NC1=O)C(C)C>>[Cl:18][C:19]1[CH:20]=[C... | 2 |
FC=1C(=CC(=C(C1)N)C)[N+](=O)[O-]>>FC1=C(C=C2C=NNC2=C1)[N+](=O)[O-] | 5 |
C(C)(C)(C)OC(=O)NC1=C2C=NN(C2=CC=C1)C(CC)(C1=CC=C(C=C1)Cl)C1=NC(=NO1)C(=O)OCC>>NC1=C2C=NN(C2=CC=C1)C(CC)(C1=CC=C(C=C1)Cl)C1=NC(=NO1)C(=O)OCC | 5 |
Br[C:2]1[S:3][C:4]([C:12](OC)=[O:13])=[C:5]([CH2:7][C:8](OC)=[O:9])[N:6]=1.[H-].[Al+3].[Li+].[H-].[H-].[H-].[OH-].[Na+].S([O-])([O-])(=O)=O.[Mg+2]>O1CCCC1.O>[OH:9][CH2:8][CH2:7][C:5]1[N:6]=[CH:2][S:3][C:4]=1[CH2:12][OH:13] | 1 |
FC1=CC=C(C=C1)CC(C(=O)O)(C)C.Cl.CN1N=NN=C1C=1C=C(C=CC1)NC(=O)NCC1CNCCC1>>FC1=CC=C(C=C1)CC(C(=O)N1CC(CCC1)CNC(=O)NC1=CC(=CC=C1)C1=NN=NN1C)(C)C | 5 |
[F:1][C:2]1[CH:3]=[C:4]([OH:9])[CH:5]=[CH:6][C:7]=1[F:8].[C:10](=[O:13])([O-])[O-:11].[Cs+].[Cs+].[CH3:16][O:17][CH2:18][CH2:19]Br.O>CN(C)C=O>[F:1][C:2]1[C:7]([F:8])=[CH:6][CH:5]=[C:4]([O:9][CH2:19][CH2:18][O:17][CH3:16])[C:3]=1[C:10]([OH:11])=[O:13] | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([S:9](Cl)(=[O:11])=[O:10])=[C:5]([N+:13]([O-:15])=[O:14])[CH:4]=1.C(N(CC)CC)C.[CH2:23]([CH2:25][NH2:26])[OH:24].C([O-])([O-])=O.[Na+].[Na+]>C(Cl)Cl.O>[OH:24][CH2:23][CH2:25][NH:26][S:9]([C:6]1[CH:7]=[CH:8][C:3]([O:2][CH3:1])=[CH:4][C:5]=1[N+:13]([O-:15])=[O:14])(=[O:11])=[O:10] | 1 |
C(C1=CC=CC=C1)[C@H]1CN(CCN1)C1=CC(=C(C=C1)OC)OC1CCCC1.COC(=O)[C@H]1C[C@H](CC1)C(=O)O>C1(=CC=NC=C1)N(C)C.ClCCl.C1(CCCCC1)N=C=NC1CCCCC1>COC(=O)[C@H]1C[C@H](CC1)C(=O)N1[C@H](CN(CC1)C1=CC(=C(C=C1)OC)OC1CCCC1)CC1=CC=CC=C1 | 3 |
FC1=CC=C2C(=CC(NC2=C1F)=O)CN1C(=NC2=C1C=CC=C2)C2CCN(CC2)C(=O)OC(C)(C)C>>FC1=CC=C2C(=CC(NC2=C1F)=O)CN1C(=NC2=C1C=CC=C2)C2CCNCC2 | 5 |
C(C)OC(CN=C(C1=CC=CC=C1)C1=CC=CC=C1)=O.BrCC=C1CCOCC1>ClCCl.[Cl-].C(C1=CC=CC=C1)[N+](CC)(CC)CC.O.[OH-].[Cs+]>C1(=CC=CC=C1)C(C1=CC=CC=C1)=NC(C(=O)OCC)CC=C1CCOCC1 | 3 |
OC1=C(C=C(C=C1)C(F)(F)F)NC(C1=C(C=NC=C1)I)=O>>IC=1C=NC=CC1C=1OC2=C(N1)C=C(C=C2)C(F)(F)F | 5 |
C(C)(C)(C)OC(=O)N1C2CCC(C1C(=O)O)C2.C(C)(C)(C)OC(=O)N1C(CCC1)C(=O)OCC(=O)C=1C=CC2=C(OC3=C2C=CC(=C3)C(CBr)=O)C1>>C(C)(C)(C)OC(=O)N1C2CCC(C1C(=O)OCC(=O)C=1C=CC3=C(OC4=C3C=CC(=C4)C(COC(=O)C4N(CCC4)C(=O)OC(C)(C)C)=O)C1)C2 | 5 |
[CH2:1]([C:8]1[S:12][C:11]2[CH:13]=[CH:14][CH:15]=[CH:16][C:10]=2[C:9]=1[C:17]1[CH:22]=[CH:21][C:20]([C:23]2[CH:28]=[C:27](Br)[C:26]([OH:30])=[C:25](Br)[CH:24]=2)=[CH:19][CH:18]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:32][O:33][C:34]1[CH:39]=[CH:38][C:37](B(O)O)=[CH:36][CH:35]=1.[OH-].[Ba+2].[OH-].CO[CH2:48][CH... | 1 |
C([Li])CCC.C(NC(C)C)(C)C.C(N(CC)[C:16](=[O:31])[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=1[C:23]1[CH:28]=[CH:27][C:26]([O:29][CH3:30])=[CH:25][N:24]=1)C.[Cl-].[NH4+]>CCCCCC.O1CCCC1>[CH3:30][O:29][C:26]1[CH:27]=[C:28]2[C:16](=[O:31])[C:17]3[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=3)[C:23]2=[N:24][CH:25]=1 | 1 |
Cl.[CH:2]1([CH2:5][O:6][C:7]2[CH:12]=[C:11]([O:13][CH3:14])[C:10]([F:15])=[CH:9][C:8]=2[C:16]2[CH:21]=[CH:20][N:19]=[C:18]3[C:22]([C:26]([NH:28][CH:29]4[CH2:34][CH2:33][NH:32][CH2:31][CH2:30]4)=[O:27])=[C:23]([CH3:25])[NH:24][C:17]=23)[CH2:4][CH2:3]1.C([O:38][CH2:39][C:40](Cl)=[O:41])(=O)C>>[CH:2]1([CH2:5][O:6][C:7]2[C... | 1 |
OCC=1NC2=CC=C(C=C2C1)C#N>CCO[H].Cl.NO.C(O)([O-])=O.[Na+]>ONC(=N)C=1C=C2C=C(NC2=CC1)CO | 3 |
F.F.F.C(N(CC)CC)C.[Si](OCCOC1C=C(F)C([C:28]2[NH:37][C:36](=[O:38])[C:35]3[C:30](=[CH:31][C:32]([O:41][CH3:42])=[CH:33][C:34]=3[O:39][CH3:40])[N:29]=2)=NC=1)(C(C)(C)C)(C)C>C1COCC1>[CH3:40][O:39][C:34]1[CH:33]=[C:32]([O:41][CH3:42])[CH:31]=[C:30]2[C:35]=1[C:36](=[O:38])[NH:37][CH:28]=[N:29]2 | 2 |
Br[CH2:2][C:3]([C:5]1[CH:10]=[CH:9][C:8]([CH2:11][CH2:12][NH:13][S:14]([C:17]2[CH:22]=[CH:21][C:20]([CH3:23])=[CH:19][CH:18]=2)(=[O:16])=[O:15])=[CH:7][CH:6]=1)=[O:4].[N:24]1[CH:29]=[CH:28][C:27]([N:30]2[CH2:35][CH2:34][NH:33][CH2:32][CH2:31]2)=[CH:26][CH:25]=1>C(#N)C>[N:24]1[CH:29]=[CH:28][C:27]([N:30]2[CH2:31][CH2:32... | 1 |
C(#N)CC(=S)N.FC(C(CC(C)=O)=O)F>CCN(CC)CC.CCO[H]>FC(C1=C(C(NC(=C1)C)=S)C#N)F | 3 |
CNC(=O)N1C=NC=C1.FC(C1=C(C=C2CCCN(C2=C1)C1=NN(C2=C1CNCC2)C2CCN(CC2)CC(F)(F)F)C=2C=NN(C2)C)F>>FC(C1=C(C=C2CCCN(C2=C1)C1=NN(C2=C1CN(CC2)C(=O)NC)C2CCN(CC2)CC(F)(F)F)C=2C=NN(C2)C)F | 5 |
CC1(C2=C(SC=C2)C=2SC=CC21)C>>CC1(C2=C(SC=C2)C=2SC(=CC21)C=O)C | 5 |
[Se]=O.BrC=1C=C(C=C2C=CC(=NC12)C)C(F)(F)F>O.O1CCOCC1>BrC=1C=C(C=C2C=CC(=NC12)C=O)C(F)(F)F | 3 |
[N:1]1([CH:10]([NH:14][C:15]([O:17][CH2:18][C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)=[O:16])[C:11](O)=[O:12])C2C=CC=CC=2N=N1.C(Cl)(=O)C(Cl)=O.[NH2:31][C:32]1[CH:37]=[C:36]([Br:38])[CH:35]=[CH:34][C:33]=1[C:39](=O)[CH3:40].CN1CCOCC1.C([O-])(=O)C.[NH4+].[OH-].[Na+]>C(Cl)Cl.O1CCCC1.CO.O.CN(C)C=O>[Br:38][C:36]1[CH:35... | 1 |
CN1CC=2N(C3=CC=C(C=C3C2CC1)C)CC(C)(O)C1=NC=NC=C1>ClS(Cl)=O>ClC(CN1C2=CC=C(C=C2C=2CCN(CC12)C)C)(C)C1=NC=NC=C1.CN1CC=2N(C3=CC=C(C=C3C2CC1)C)C=C(C)C1=NC=NC=C1 | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.CN(C)C.C(C1=CC=CC=C1)OC(N[C@H](CN1N=CC2=CC=C3C(=C12)O[C@H](CO3)CO)C)=O>CO[H].ClCCl.[HH].[Pd]>C(C)(C)(C)OC(N[C@H](CN1N=CC2=CC=C3C(=C12)O[C@H](CO3)CO)C)=O | 3 |
CN(CC1N(C[C@H]2CCCN(CC3C=CC=CN=3)C2)C2C=CC=CC=2N=1)[C@@H]1C2N=CC=CC=2CCC1.[CH3:37][N:38]([CH2:49][C:50]1[N:54]([CH2:55][C@H:56]2[CH2:61][CH2:60][CH2:59][NH:58][CH2:57]2)[C:53]2[CH:62]=[CH:63][CH:64]=[CH:65][C:52]=2[N:51]=1)[C@@H:39]1[C:48]2[N:47]=[CH:46][CH:45]=[CH:44][C:43]=2[CH2:42][CH2:41][CH2:40]1.[C:66]([NH:73][CH... | 2 |
CNC(=O)C1(CCOCC1)C1=CC=C(C=C1)[N+](=O)[O-]>>NC1=CC=C(C=C1)C1(CCOCC1)C(=O)NC | 5 |
[CH:1](=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[N+:9]([CH2:11]S(C1C=CC(C)=CC=1)(=O)=O)#[C-:10].C([O-])([O-])=O.[K+].[K+]>CO>[C:2]1([C:1]2[O:8][CH:11]=[N:9][CH:10]=2)[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
[OH:1][C:2]1[CH:3]=[CH:4][C:5]([O:11][CH2:12][C:13]2[CH:18]=[CH:17][C:16]([O:19][CH2:20][C:21]3[N:22]=[C:23]([C:27]4[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=4)[O:24][C:25]=3[CH3:26])=[CH:15][CH:14]=2)=[C:6]([CH2:8][C:9]#[N:10])[CH:7]=1.[CH2:33](Br)[C:34]1[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=1.C(=O)([O-])[O-].[K+].[K+].CN... | 1 |
[N:1]1([CH2:7][C:8]2[CH:13]=[CH:12][C:11]([NH:14][C:15]([C:17]3[C:21]([NH2:22])=[CH:20][NH:19][N:18]=3)=[O:16])=[CH:10][CH:9]=2)[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1.Cl[C:24]1[N:25]=[CH:26][CH:27]=[C:28]2[CH:32]=[CH:31][S:30][C:29]=12>>[S:30]1[C:29]2=[C:24]([NH:22][C:21]3[C:17]([C:15]([NH:14][C:11]4[CH:12]=[CH:13][C:8]([C... | 2 |
C(C1=CC=CC=C1)(=O)OC1C(SC2=CC(=CC=C2C1=O)Br)(O)C1=CC=C(C=C1)Br>S(O)(O)(=O)=O.C(C)(=O)O>C(C1=CC=CC=C1)(=O)OC1=C(SC2=CC(=CC=C2C1=O)Br)C1=CC=C(C=C1)Br | 3 |
ICC(C)C.C(C)OC(CN1CC(C2=C(CC1=O)C=CC(=C2)Cl)C2=C(C=CC=C2)Cl)=O>C1CCCO1.C(C)(C)(C)N=P(N=P(N(C)C)(N(C)C)N(C)C)(N=P(N(C)C)(N(C)C)N(C)C)N=P(N(C)C)(N(C)C)N(C)C>C(C)OC(CN1C(C(C2=C(C(C1)C1=C(C=CC=C1)Cl)C=C(C=C2)Cl)CC(C)C)=O)=O | 3 |
[CH3:1][C:2]1[CH:7]=[CH:6][N:5]2[CH:8]=[C:9]([CH:11]=O)[N:10]=[C:4]2[CH:3]=1.[CH3:13][O:14][C:15]1[CH:16]=[C:17]([CH:19]=[CH:20][CH:21]=1)[NH2:18]>C(O)C>[CH3:13][O:14][C:15]1[CH:16]=[C:17]([CH:19]=[CH:20][CH:21]=1)[N:18]=[CH:11][C:9]1[N:10]=[C:4]2[CH:3]=[C:2]([CH3:1])[CH:7]=[CH:6][N:5]2[CH:8]=1 | 2 |
C([BH3-])#N.[Na+].[CH:5](=O)[CH2:6][CH2:7][CH3:8].[CH2:10]([C:17]1([N:27]([CH3:29])[CH3:28])[CH2:26][CH2:25][C:20]2([CH2:24][CH2:23][NH:22][CH2:21]2)[CH2:19][CH2:18]1)[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1.C(=O)(O)[O-].[Na+]>CO.C(O)(=O)C>[CH2:10]([C:17]1([N:27]([CH3:28])[CH3:29])[CH2:26][CH2:25][C:20]2([CH2:24]... | 2 |
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