smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
COC1=CC=C(CN(C2=NC(=NN3C2=NC=C3C(O)C=3C=NC(=C(C3)C)N3CCC(CC3)N(C)C)N[C@@H](C)CCC)CC3=CC=C(C=C3)OC)C=C1>C(=O)(C(F)(F)F)O.C(C)[SiH](CC)CC>CN(C1CCN(CC1)C1=C(C=C(C=N1)CC1=CN=C2C(=NC(=NN21)N[C@@H](C)CCC)N)C)C | 3 |
[C:1]([C:5]1[CH:11]=[CH:10][CH:9]=[CH:8][C:6]=1[NH2:7])([CH3:4])([CH3:3])[CH3:2].[C:12](Cl)(=[O:14])[CH3:13]>C(Cl)Cl.O>[C:1]([C:5]1[CH:11]=[CH:10][CH:9]=[CH:8][C:6]=1[NH:7][C:12](=[O:14])[CH3:13])([CH3:4])([CH3:2])[CH3:3] | 1 |
C(C)(=O)OC(C)=O.S1C(=CC2=C1C=CC=C2)CC=2C=C(C=CC2F)[C@@]2(OC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO>C1(=CC=NC=C1)N(C)C.c1ccncc1>C(C)(=O)O[C@H]1[C@@](OC)(O[C@@H]([C@H]([C@@H]1OC(C)=O)OC(C)=O)COC(C)=O)C1=CC(=C(C=C1)F)CC=1SC2=C(C1)C=CC=C2 | 3 |
C(OC([N:8]1[CH2:13][CH2:12][N:11]([C:14]2[CH:19]=[CH:18][C:17]([NH:20][C:21]3[C:26]4[C:27](=[O:31])[NH:28][N:29]=[CH:30][C:25]=4[CH:24]=[C:23]([NH:32][C:33]4[S:34][CH:35]=[CH:36][N:37]=4)[N:22]=3)=[C:16]([O:38][CH3:39])[CH:15]=2)[CH2:10][CH2:9]1)=O)(C)(C)C.FC(F)(F)C(O)=O>ClCCl>[CH3:39][O:38][C:16]1[CH:15]=[C:14]([N:11]... | 2 |
[OH:1][CH:2]([CH:23]=[CH2:24])[CH:3]([NH:9][C:10](=[O:22])[C:11]1[CH:16]=[CH:15][C:14]([F:17])=[CH:13][C:12]=1[C:18]([F:21])([F:20])[F:19])[C:4](OCC)=[O:5].[CH3:25][NH2:26]>CO>[OH:1][CH:2]([CH:23]=[CH2:24])[CH:3]([NH:9][C:10](=[O:22])[C:11]1[CH:16]=[CH:15][C:14]([F:17])=[CH:13][C:12]=1[C:18]([F:21])([F:20])[F:19])[C:4]... | 1 |
[CH3:1][CH:2]1[CH2:8][CH:7]([CH3:9])[CH2:6][CH:5]2[CH:3]1[CH:4]2[C:10]([O:12]CC)=[O:11].C[C@@]12[C@@H](C(OCC)=O)C1C[C@@H]1[C@@H](C1(C)C)C2>>[CH3:1][CH:2]1[CH2:8][CH:7]([CH3:9])[CH2:6][CH:5]2[CH:3]1[CH:4]2[C:10]([OH:12])=[O:11] | 2 |
[CH2:1]([O:8][C:9]1[CH:19]=[CH:18][C:12]2[CH:13]=[C:14]([CH2:16]O)[O:15][C:11]=2[CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:20]1(=[O:30])[NH:24][C:23](=[O:25])[C:22]2=[CH:26][CH:27]=[CH:28][CH:29]=[C:21]12.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.CCOC(/N=N/C(OCC)=O)=O>O.O1CCCC1>[CH2:1]([O:8][C:9]1[CH:19]=[CH:18... | 1 |
Br[C:2]1[CH:3]=[CH:4][C:5]2[S:12](=[O:14])(=[O:13])[NH:11][C:8]3([CH2:10][CH2:9]3)[C:6]=2[CH:7]=1.[F:15][C:16]1[CH:24]=[C:23]2[C:19]([C:20](B3OC(C)(C)C(C)(C)O3)=[CH:21][N:22]2[C:25]([O:27][C:28]([CH3:31])([CH3:30])[CH3:29])=[O:26])=[CH:18][CH:17]=1.[O-]P([O-])([O-])=O.[K+].[K+].[K+]>O1CCOCC1.O>[O:13]=[S:12]1(=[O:14])[C... | 2 |
NC1=NC(=C(C(=N1)Cl)C=O)Cl.FC(C1CN(CCN1)C(=O)OC(C)(C)C)(F)F>O1CCOCC1.C(C)(C)N(C(C)C)CC>NC1=NC(=C(C(=N1)N1C(CN(CC1)C(=O)OC(C)(C)C)C(F)(F)F)C=O)Cl | 3 |
FC(C=1C=C(C=CC1)[C@@H](C)N)(F)F.ClC=1C2=C(N=C(N1)C)C=C(S2)I>C(C)(C)N(C(C)C)CC.CC(CC)O>IC1=CC=2N=C(N=C(C2S1)N[C@H](C)C1=CC(=CC=C1)C(F)(F)F)C | 3 |
C([O:4][C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([C:11]2[N:15]=[C:14]([CH3:16])[O:13][N:12]=2)[CH:6]=1)(=O)C>Cl>[CH3:16][C:14]1[O:13][N:12]=[C:11]([C:7]2[CH:6]=[C:5]([OH:4])[CH:10]=[CH:9][CH:8]=2)[N:15]=1 | 1 |
C1(=CC=CC=C1)C1=CC=C(C=C1)O.C(C)OC(CCC=1OC(=C(C1)CO)C)=O>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>C1(=CC=C(C=C1)OCC=1C=C(OC1C)CCC(=O)O)C1=CC=CC=C1 | 3 |
ClC=1C=CC(=NC1)C(=O)N.BrC=1C=C(C(=NC1)F)[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)C>>NC=1O[C@@H](C[C@@](N1)(C)C=1C=C(C=NC1F)NC(C1=NC=C(C=C1)Cl)=O)C(F)(F)F | 5 |
Cl[CH2:2][C:3]([NH:5][C:6]1[CH:19]=[CH:18][C:17]2[C:16](=[O:20])[C:15]3[C:10](=[CH:11][C:12]([NH:21][C:22](=[O:25])[CH2:23]Cl)=[CH:13][CH:14]=3)[C:9](=[O:26])[C:8]=2[CH:7]=1)=[O:4].[CH2:27]([NH2:31])[CH:28]([CH3:30])[CH3:29].[N:32]1[CH:37]=[CH:36][CH:35]=CC=1.[CH3:38]N(C)C=O>>[CH2:27]([NH:31][CH2:2][C:3]([NH:5][C:6]1[C... | 2 |
BrC=1C(=C(C#N)C=C(C1F)F)Cl>O.S(O)(O)(=O)=O>BrC=1C(=C(C(=O)O)C=C(C1F)F)Cl | 3 |
C(C1=CC=CC=C1)[C@@]1(O)[C@@H]([C@@H](OCC2=CC=CC=C2)[C@@H]([C@H](O1)COCC1=CC=CC=C1)F)NC(C)=O>>C(C)(=O)N[C@H]1C(O)O[C@@H]([C@H]([C@@H]1O)F)CO | 5 |
[NH2:1][CH2:2][CH2:3][S:4][CH2:5][C:6]1[O:10][CH:9]=[N:8][C:7]=1[CH3:11].[CH3:12][N:13]=[C:14]=[O:15]>>[CH3:12][NH:13][C:14]([NH:1][CH2:2][CH2:3][S:4][CH2:5][C:6]1[O:10][CH:9]=[N:8][C:7]=1[CH3:11])=[O:15] | 1 |
C(OC(=O)[NH:7][C@:8]([CH2:31][OH:32])([CH3:30])[CH2:9][CH2:10][C:11]1[CH:16]=[CH:15][C:14]([O:17][CH2:18][CH2:19][CH2:20][C:21]([F:27])([F:26])[C:22]([F:25])([F:24])[F:23])=[C:13]([O:28][CH3:29])[CH:12]=1)(C)(C)C.[ClH:34]>C(O)(=O)C.OO>[ClH:34].[NH2:7][C@:8]([CH3:30])([CH2:9][CH2:10][C:11]1[CH:12]=[C:13]([O:28][CH3:29])... | 1 |
C1(=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)C1=CC=CC=C1.Cl.COC=1C=C(C=CC1OC)C1=NN(C([C@@H]2CCCC[C@H]12)=O)C1CCNCC1>ClCCl.C(C)(C)N(C(C)C)CC.CCOC(=O)C(=NOC(=[N+](C)C)N1CCOCC1)C#N.F[P-](F)(F)(F)(F)F>C1(=CC=C(C=C1)C[C@H](C(=O)N1CCC(CC1)N1C([C@@H]2CCCC[C@@H]2C(=N1)C1=CC(=C(C=C1)OC)OC)=O)NC(OC(C)(C)C)=O)C1=CC=CC=C1 | 3 |
C(#N)C=1C=C(C=CC1)B(O)O.BrC=1C=C2C(=CC1)OC(CC21N=C(N(O1)C)N)C1=CC=C(C=C1)OC(F)(F)F>>NC=1N(OC2(N1)CC(OC1=CC=C(C=C12)C=1C=C(C#N)C=CC1)C1=CC=C(C=C1)OC(F)(F)F)C | 5 |
Br[CH2:2][CH2:3][CH2:4][C:5]([O:7][CH2:8][CH:9]=[CH2:10])=[O:6].[C:11]([O-:14])(=[S:13])[CH3:12].[K+].O>CN(C)C=O>[C:11]([S:13][CH2:2][CH2:3][CH2:4][C:5]([O:7][CH2:8][CH:9]=[CH2:10])=[O:6])(=[O:14])[CH3:12] | 1 |
[NH2:1][C:2]1=[N:3][C:4](=[O:30])[N:5]([CH3:29])/[C:6]/1=[CH:7]/[CH:8]1[CH2:13][CH2:12][N:11]([CH2:14][C:15]2[CH:20]=[CH:19][C:18]([C:21]([F:24])([F:23])[F:22])=[CH:17][C:16]=2[C:25]([F:28])([F:27])[F:26])[CH2:10][CH2:9]1.[CH2:31](N)[C:32]#[CH:33]>C1(C)C=CC=CC=1>[F:27][C:25]([F:26])([F:28])[C:16]1[CH:17]=[C:18]([C:21](... | 1 |
[N+](=[N-])=CC(=O)OCC.ClC=1C=C(C=CC1Cl)C1CN(CCOC1CO)C(=O)OC(C)(C)C>>ClC=1C=C(C=CC1Cl)C1CN(CCOC1COCC(=O)OCC)C(=O)OC(C)(C)C | 5 |
CC=1C=C(C=CC1C)/C=C/C1=CC(=C(C(=O)O)C=C1)NC1=CC=C(C=C1)F>>CC=1C=C(C=CC1C)CCC1=CC(=C(C(=O)O)C=C1)NC1=CC=C(C=C1)F | 5 |
ClC1=C(CCl)C(=CC=C1)F.CNC1=C2N=CNC2=NC=N1>C([O-])([O-])=O.[K+].[K+].CN(C(C)=O)C>ClC1=C(CN2C3=NC=NC(=C3N=C2)NC)C(=CC=C1)F | 3 |
C(OC([N:8]1[CH2:13][CH2:12][CH:11]([N:14]2[CH:18]=[C:17]([C:19]3[C:23]4[CH:24]=[N:25][C:26]([NH2:40])=[C:27]([O:28][C@@H:29]([C:31]5[C:36]([Cl:37])=[CH:35][CH:34]=[C:33]([F:38])[C:32]=5[Cl:39])[CH3:30])[C:22]=4[O:21][C:20]=3Br)[CH:16]=[N:15]2)[CH2:10][CH2:9]1)=O)(C)(C)C.[CH3:42][N:43](C=O)C>[C-]#N.[Zn+2].[C-]#N.C1C=CC(... | 1 |
C([O:5][CH2:6][CH2:7][NH:8][C:9]([C:11]1[CH:16]=[CH:15][C:14]([C:17]2[CH:22]=[CH:21][C:20]([CH2:23][C@H:24]([NH:39][C:40]([C@H:42]3[CH2:47][CH2:46][C@H:45]([CH2:48][NH:49]C(=O)OC(C)(C)C)[CH2:44][CH2:43]3)=[O:41])[C:25](=[O:38])[NH:26][C:27]3[CH:32]=[CH:31][C:30]([C:33]4[N:34]=[N:35][NH:36][N:37]=4)=[CH:29][CH:28]=3)=[C... | 2 |
COC1=C(C=CC(=C1)B1OC(C(O1)(C)C)(C)C)O.ClC1=CN=CC(=N1)NCC=1C=NC=CC1>>COC1=C(C=CC(=C1)C1=NC(=CN=C1)NCC=1C=NC=CC1)O | 5 |
COCCN.BrC1=CC2=C(C(=C(O2)C(=O)C2=C(C=C(C=C2)Cl)Cl)CBr)C=C1>>BrC1=CC2=C(C(=C(O2)C(=O)C2=C(C=C(C=C2)Cl)Cl)CNCCOC)C=C1 | 5 |
C(=O)OCC.O=C1NC2=CC(=CC=C2C1)C(=O)C=1C=C(C=CC1)NC(=O)C1=NN(C(=C1)CC)C>CCO[H].CCO[H].CC[O-].[Na+]>OC=C1C(NC2=CC(=CC=C12)C(=O)C=1C=C(C=CC1)NC(=O)C1=NN(C(=C1)CC)C)=O | 3 |
BrC=1C(=C(C(=CC1OCOC)OCOC)C1=CC=C(O1)C=CC(=O)OC)CC(=O)OC>>BrC=1C(=C(C(=CC1OCOC)OCOC)C1=CC=C(O1)CCC(=O)OC)CC(=O)OC | 5 |
[CH2:1]([O:3][C:4](=[O:41])[C:5](=[O:40])[C:6]1[CH:11]=[CH:10][C:9]([O:12][CH2:13][CH2:14][CH2:15][CH2:16][C:17]([C:19]2[CH:24]=[C:23]([C:25]([CH3:28])([CH3:27])[CH3:26])[C:22]([O:29]COCCOC)=[C:21]([C:36]([CH3:39])([CH3:38])[CH3:37])[CH:20]=2)=[O:18])=[CH:8][CH:7]=1)[CH3:2].FC(F)(F)C(O)=O.C(=O)(O)[O-].[Na+]>ClCCl>[CH2:... | 1 |
[F:1][C:2]1[C:7]([F:8])=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:9][S:10][C:11]1[N:16]=[C:15]([NH:17][S:18]([N:21]2[CH2:24][CH2:23][CH2:22]2)(=[O:20])=[O:19])[CH:14]=[C:13]([O:25][C@@H:26]([C@H:28]2[CH2:32][O:31]C(C)(C)[O:29]2)[CH3:27])[N:12]=1.O.O.O.O.O.O.[Cl-].C(=O)(O)[O-].[Na+]>C(Cl)Cl.[Fe]>[F:1][C:2]1[C:7]([F:8])=[CH:6][CH:5... | 2 |
[C:1]([O:5][C:6]([NH:8][CH:9]1[CH2:14][CH:13]=[CH:12][C:11]([C:15]([O:17][CH3:18])=[O:16])=[CH:10]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[Br:19]Br.N1(C2CCCCCCC2)CCCCCCN1>C(Cl)(Cl)(Cl)Cl.CC(C)=O>[C:1]([O:5][C:6]([NH:8][CH:9]1[CH2:14][CH:13]=[C:12]([Br:19])[C:11]([C:15]([O:17][CH3:18])=[O:16])=[CH:10]1)=[O:7])([CH3:4])([CH3:... | 1 |
C[O:2][C:3](=[O:19])[C:4]([CH3:18])([CH3:17])[C:5]1[CH:14]=[CH:13][C:12]2[C:7](=[CH:8][CH:9]=[C:10]([O:15]C)[CH:11]=2)[CH:6]=1.O>Br.C(O)(=O)C>[CH3:17][C:4]([CH3:18])([C:5]1[CH:14]=[CH:13][C:12]2[C:7](=[CH:8][CH:9]=[C:10]([OH:15])[CH:11]=2)[CH:6]=1)[C:3]([OH:19])=[O:2] | 1 |
C(#N)C[C@@H](C)N1CCC(CC1)N(C(C1=CN=CC=C1C)=O)C1=CC=CC=C1>C1CCCO1.B.C1CCOC1>CO.[OH-].[NH4+].NCC[C@@H](C)N1CCC(CC1)N(C1=CC=CC=C1)CC=1C=NC=CC1C | 3 |
FC=1C=C(C=CC1C(=O)OC)B(O)O.BrC=1C(=C(C=C(C1C)Cl)C(C)N1N=C(C=2C1=NC=NC2N)C)OC>>NC1=C2C(=NC=N1)N(N=C2C)C(C)C=2C(=C(C(=C(C2)Cl)C)C2=CC(=C(C=C2)C(=O)OC)F)OC | 5 |
ClC=1C=C(C=CC1F)NC(=O)C1=NON=C1CO[Si](C(C)C)(C(C)C)C(C)C>>ClC=1C=C(C=CC1F)NC(=S)C1=NON=C1CO[Si](C(C)C)(C(C)C)C(C)C | 5 |
[CH3:1][C:2]1[CH:7]=[C:6]([C:8]2[CH:9]=[CH:10][C:11]3[N:17]4[CH2:18][C@H:14]([CH2:15][CH2:16]4)[NH:13][C:12]=3[N:19]=2)[CH:5]=[CH:4][N:3]=1.ClC(Cl)(O[C:24](=[O:30])OC(Cl)(Cl)Cl)Cl.[CH3:32][C:33]1[CH:38]=[CH:37][N:36]=[C:35]([NH2:39])[N:34]=1.CO>C1COCC1.CCOC(C)=O>[CH3:1][C:2]1[CH:7]=[C:6]([C:8]2[CH:9]=[CH:10][C:11]3[N:1... | 2 |
Br[C:2]1[CH:7]=[CH:6][C:5]([C:8]([F:11])([F:10])[F:9])=[CH:4][N:3]=1.C([O-])([O-])=O.[Cs+].[Cs+].C1C=CC(P(C2C(C3C(P(C4C=CC=CC=4)C4C=CC=CC=4)=CC=C4C=3C=CC=C4)=C3C(C=CC=C3)=CC=2)C2C=CC=CC=2)=CC=1.[CH:64]1([NH2:67])[CH2:66][CH2:65]1>O1CCOCC1.O.CC([O-])=O.CC([O-])=O.[Pd+2]>[CH:64]1([NH:67][C:2]2[CH:7]=[CH:6][C:5]([C:8]([F:... | 2 |
[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][C:2]=1[CH2:11][O:12][C:13]1[CH:18]=[CH:17][C:16]([CH2:19][C:20]([OH:22])=[O:21])=[CH:15][CH:14]=1.CCN(CC)CC.Br[CH2:31][C:32]([C:34]1[CH:39]=[CH:38][C:37]([O:40][CH3:41])=[C:36]([Cl:42])[CH:35]=1)=[O:33]>C(#N)C>[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)... | 1 |
CN1C(N(C(C=2C1=C1C(CCN1C2C2=CC=CC=C2)=O)=O)C)=O>>FC(S(=O)(=O)OC1=CCN2C(=C3C(=C12)N(C(N(C3=O)C)=O)C)C3=CC=CC=C3)(F)F | 5 |
BrC1=CC=C2C=CC3=C(C=CC4=CC=C1C2=C34)Br.CC=1C=C(C=CC1)NC1=CC(=CC=C1)C1=CC(=CC=C1)C1(C2=CC=CC=C2C=2C=CC=CC12)C1=CC=CC=C1>C1(=CC=CC=C1)C.CCCCCC.C(C)(C)(C)P(C(C)(C)C)C(C)(C)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+]>CC=1C=C(C=CC1)N(C1=CC=C2... | 3 |
[C:1]([O:5][C:6]([NH:8][CH2:9][C:10]([OH:12])=O)=[O:7])([CH3:4])([CH3:3])[CH3:2].Cl.[CH3:14][NH:15][O:16][CH3:17].C(N1CCOCC1)C.Cl.C(N=C=NCCCN(C)C)C>ClCCl>[CH3:14][N:15]([O:16][CH3:17])[C:10](=[O:12])[CH2:9][NH:8][C:6]([O:5][C:1]([CH3:2])([CH3:3])[CH3:4])=[O:7] | 1 |
[C:1]([O:5][C:6](=[O:29])[C:7]([O:10]/[N:11]=[C:12](/[C:16]1[N:17]=[C:18]([NH:21][C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23])[S:19][CH:20]=1)\[C:13](O)=[O:14])([CH3:9])[CH3:8])([CH3:4])([CH3:3])[CH3:2].CCN(C(C)C)C(C)C.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.[NH2:63][C@@H:64]1[C:67](=[O:68])[N... | 1 |
NC1=NC=C(C=C1)C(F)(F)F.C(C)SC1=C(C(=O)O)C=CC=C1>c1ccncc1.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>C(C)SC1=C(C(=O)NC2=NC=C(C=C2)C(F)(F)F)C=CC=C1 | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([C@@H:8]([N:11]2[C:16](=[O:17])[CH2:15][CH2:14][CH2:13][C@H:12]2[C:18]#N)[CH2:9][OH:10])=[CH:4][CH:3]=1.C(=O)(O)[O-:21].[Na+].C(Cl)(Cl)Cl.Cl.[CH2:30]([OH:32])[CH3:31]>>[F:1][C:2]1[CH:7]=[CH:6][C:5]([C@@H:8]([N:11]2[C:16](=[O:17])[CH2:15][CH2:14][CH2:13][C@@H:12]2[C:18]([O:32][CH2:30][CH3:3... | 1 |
C(C)N(CC(=O)OC)CC>CCO[H].NN>NNC(CN(CC)CC)=O | 3 |
[O:1]1[CH2:6][CH2:5][N:4]([C:7]2[N:12]=[CH:11][C:10]([NH2:13])=[CH:9][CH:8]=2)[CH2:3][CH2:2]1.[N:14]#[C:15][NH2:16].[ClH:17]>O1CCOCC1>[ClH:17].[N:4]1([C:7]2[N:12]=[CH:11][C:10]([NH:13][C:15]([NH2:16])=[NH:14])=[CH:9][CH:8]=2)[CH2:5][CH2:6][O:1][CH2:2][CH2:3]1 | 2 |
[C:1](Cl)(=[O:14])[O:2][C:3]1[CH:8]=[C:7]([C:9]([F:12])([F:11])[F:10])[CH:6]=[CH:5][C:4]=1[CH3:13].[Cl-].[CH:17]1([O:23][C:24]([C:26]2[N:27]=[C:28]([CH:31]3[CH2:36][CH2:35][NH2+:34][CH2:33][CH2:32]3)[S:29][CH:30]=2)=[O:25])[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]1.C(N(C(C)C)CC)(C)C.O>ClCCl>[CH:17]1([O:23][C:24]([C:26]2... | 1 |
C(C)(C)(C)OC(NCCC1=CC(=CC=C1)NC1=NC(=C(N=C1C(N)=O)CC)NC(C)C)=O>CO[H].Cl>NCCC=1C=C(C=CC1)NC=1C(=NC(=C(N1)NC(C)C)CC)C(=O)N | 3 |
C([N:8](CC1C=CC=CC=1)[CH2:9][C:10]([C:12]1[CH:20]=[C:16]([C:17]([NH2:19])=[O:18])[C:15]([O:21][CH3:22])=[CH:14][CH:13]=1)=[O:11])C1C=CC=CC=1.[H][H]>O1CCCC1.C(O)C.[Pd]>[NH2:8][CH2:9][CH:10]([C:12]1[CH:20]=[C:16]([C:17]([NH2:19])=[O:18])[C:15]([O:21][CH3:22])=[CH:14][CH:13]=1)[OH:11] | 1 |
C(CC#N)#N.N1=C(C=CC2=CC=CC(=C12)O)O.BrC=1C(=C(C=C(C=O)C1)OC)OC>CCO[H].N12CCN(CC1)CC2>NC1=C(C(C=2C=CC3=CC=C(N=C3C2O1)O)C1=CC(=C(C(=C1)OC)OC)Br)C#N | 3 |
ClC1=NC=C(C=C1)CCl.N1C(NCC1)=O>CC(C)(C)[O-].[K+].C1CCCO1.CO[H]>ClC1=CC=C(C=N1)CN1C(N(CC1)CC1OC1)=O | 3 |
NCC1=C(C=C(C=C1F)[N+](=O)[O-])CO>>FC1=CC(=CC2=C1N(C(OC2)=O)C)[N+](=O)[O-] | 5 |
O=C1NC2=NC=CC=C2C2=C1C=CC(=C2)NC2=CC=C(C#N)C=C2>[OH-].[Na+].O1CCOCC1>O=C1NC2=NC=CC=C2C2=C1C=CC(=C2)NC2=CC=C(C(=O)N)C=C2 | 3 |
COC1=CC=C(CCl)C=C1.CC=1N=C(C=2N(C1)C(=NC2)C(C)C=2SC=C(N2)C)O>N(C)(C)C=O.O.ClCCl.C(=O)([O-])[O-].[Cs+].[Cs+]>COC1=CC=C(CN2C(C=3N(C=C2C)C(=NC3)C(C)C=3SC=C(N3)C)=O)C=C1 | 3 |
O1CCC2=C1C(=CC=C2)C(=O)O>C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)OC(=O)C(F)(F)F.[N-]=[N+]=[N-].[Na+]>FC(C(=O)NC1=CC=CC=2CCOC21)(F)F | 3 |
[CH2:1]([OH:6])[C:2]([F:5])([F:4])[F:3]>C1(C)C=CC=CC=1>[F:3][C:2]([F:5])([F:4])[C:1]([O:6][CH2:1][C:2]([F:5])([F:4])[F:3])=[O:6] | 1 |
COC1=CC=C(C=C1)N(C1=NC(=NC2=CC=CC=C12)CC#N)C>Cl.[HH].[Pd]>NCCC1=NC2=CC=CC=C2C(=N1)N(C)C1=CC=C(C=C1)OC | 3 |
[H-].[Na+].[I:3][C:4]1[CH:5]=[C:6]2[C:10](=[CH:11][CH:12]=1)[NH:9][C:8](=[O:13])[C:7]2=[O:14].Br[CH2:16][CH2:17][CH3:18].[Cl-].[NH4+]>CN(C)C=O>[I:3][C:4]1[CH:5]=[C:6]2[C:10](=[CH:11][CH:12]=1)[N:9]([CH2:16][CH2:17][CH3:18])[C:8](=[O:13])[C:7]2=[O:14] | 2 |
C(C=C)[C@]1([C@](N(C[C@@H]1OC)C(=O)OC(C)(C)C)(C(=O)OC)C)C>CO[H].ClCCl.CC1(OBOC1(C)C)C.C1(=CC=CC=C1)P(CCP(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1.C1/C=C\CC/C=C\C1.C1/C=C\CC/C=C\C1.[Cl].[Cl].[Ir].[Ir]>CO[C@@H]1[C@]([C@](N(C1)C(=O)OC(C)(C)C)(C(=O)OC)C)(CCCB1OC(C(O1)(C)C)(C)C)C | 3 |
[F:1][C:2]1[CH:3]=[C:4]([C:9](=[C:14]2[CH2:17][N:16](C(C3C=CC=CC=3)C3C=CC=CC=3)[CH2:15]2)[C:10]([O:12][CH3:13])=[O:11])[CH:5]=[C:6]([F:8])[CH:7]=1.ClC(OC(Cl)C)=O>C1COCC1>[NH:16]1[CH2:17][C:14](=[C:9]([C:4]2[CH:5]=[C:6]([F:8])[CH:7]=[C:2]([F:1])[CH:3]=2)[C:10]([O:12][CH3:13])=[O:11])[CH2:15]1 | 1 |
NC1=NNC=C1C(=O)C=1SC=CC1.C(#N)C=1C=NN2C1N=CC=C2C=2C=C(C=CC2)N(S(=O)(=O)C)C>>CN(S(=O)(=O)C)C1=CC(=CC=C1)C1=CC=NC=2N1N=CC2C(=O)C=2SC=CC2 | 5 |
BrC=1C=CC2=C(C=3N(CC(O2)CO)C=C(N3)C(=O)N)C1>>BrC=1C=CC2=C(C=3N(CC(O2)C(=O)O)C=C(N3)C(N)=O)C1 | 5 |
C(C=C)N.C(=O)C1=CC=C(S1)C1=C(N=C(S1)NC(C)=O)C>C1CCCO1.[Mg+2].[O-]S([O-])(=O)=O.C(C)(=O)O>C(C=C)\N=C\C1=CC=C(S1)C1=C(N=C(S1)NC(C)=O)C | 3 |
CI.ClC1=C(C(=O)O)C=CC(=C1N1CCC(CC1)O)S(=O)(=O)C>O.C1CCCO1.Cl.[H-].[Na+]>ClC1=C(C(=O)O)C=CC(=C1N1CCC(CC1)OC)S(=O)(=O)C | 3 |
COC(CCN1N=C(C(N(C1=O)C(=O)C1=CC=CC=C1)=O)C)OC>C1CCCO1.Cl>CC=1C(N(C(N(N1)CCC=O)=O)C(=O)C1=CC=CC=C1)=O | 3 |
C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].[C:15]([O:19][C:20](=[O:27])[NH:21][C:22]([CH3:26])([CH3:25])[CH:23]=O)([CH3:18])([CH3:17])[CH3:16].[F:28][C:29]1[CH:35]=[CH:34][CH:33]=[C:32]([F:36])[C:30]=1[NH2:31].C(O)(=O)C.C(=O)(O)[O-].[Na+]>C(Cl)Cl>[C:15]([O:19][C:20](=[O:27])[NH:21][C:22]([CH3:26])([CH3:25])[CH2:23][NH:31][C:... | 1 |
C(C1=CC=CC=C1)N1N=C2C=C(C=CC2=C1)C=1C=C(N2N=CN=C(C21)N)C2=CC=C(C=C2)N2CCNCC2>ClCCl.C=O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>C(C1=CC=CC=C1)N1N=C2C=C(C=CC2=C1)C=1C=C(N2N=CN=C(C21)N)C2=CC=C(C=C2)N2CCN(CC2)C | 3 |
Cl.[OH:2][CH2:3][CH2:4][N:5]1[C:14]2[C:9](=[CH:10][C:11]([F:21])=[C:12]([N:15]3[CH2:20][CH2:19][NH:18][CH2:17][CH2:16]3)[CH:13]=2)[C:8](=[O:22])[C:7]([C:23]([OH:25])=[O:24])=[CH:6]1.[C:26](O)(=[O:28])[CH3:27].C(N(CC)CC)C>CN(C=O)C>[OH:2][CH2:3][CH2:4][N:5]1[C:14]2[C:9](=[CH:10][C:11]([F:21])=[C:12]([N:15]3[CH2:20][CH2:1... | 1 |
FC1=CC=C2C=CC=NC2=C1OC>BrBr.C(C)(=O)O>BrC1=C2C=CC=NC2=C(C(=C1)F)OC | 3 |
BrC1=C(C=C(C(=C1)OC)OC)NC1=NN=C2N1C(=CN=C2)C2=CC=CC=C2>>BrC1=C(C=C(C(=C1)OC)OC)NC1=NN=C2N1C(CNC2)C2=CC=CC=C2 | 5 |
ClC1=NC(=NC(=C1)OCC1=CC=C(C=C1)OC)SC>ClCCl.ClC=1C=C(C(=O)OO)C=CC1>ClC1=NC(=NC(=C1)OCC1=CC=C(C=C1)OC)S(=O)(=O)C | 3 |
[C:1]([O:5][C:6](=[O:34])[NH:7][C:8]1([C:12]2[CH:17]=[CH:16][C:15]([C:18]3[C:23]([C:24]4[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=4)=[CH:22][N:21]4[N:30]=[C:31](C)[N:32]=[C:20]4[N:19]=3)=[CH:14][CH:13]=2)[CH2:11][CH2:10][CH2:9]1)([CH3:4])([CH3:3])[CH3:2].N[N:36]1[CH:40]=C(C)N=N1.CNC1N=C(N)NN=1>>[C:1]([O:5][C:6](=[O:34])[NH... | 2 |
C(C)(C)(C)OC(=O)N1CCC(CC1)OC1=CC=C(C=C1)[N+](=O)[O-]>>[N+](=O)([O-])C1=CC=C(OC2CCNCC2)C=C1 | 5 |
[I:1][C:2]1[C:3](=[O:9])[NH:4][C:5](=[O:8])[NH:6][CH:7]=1.Br[CH2:11][C:12]([O:14][CH3:15])=[O:13]>>[I:1][C:2]1[C:3](=[O:9])[NH:4][C:5](=[O:8])[N:6]([CH2:11][C:12]([O:14][CH3:15])=[O:13])[CH:7]=1 | 1 |
CI.OC1=CC=CC2=C1C[C@H]1N(CC[C@@]2(C1(C)C)C)C(=O)N1CCCCC1>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>COC1=CC=CC2=C1C[C@H]1N(CC[C@@]2(C1(C)C)C)C(=O)N1CCCCC1 | 3 |
C(C)(C)(C)OC1=NC=C(C(=N1)OC(C)(C)C)C1=NC=2N(C(=C1)[C@@H]1[C@H](C1)C1=CC(=C3C=NN(C3=C1)CC(F)(F)F)F)N=CC2>CC#N.O.C(=O)(C(F)(F)F)O>FC1=C2C=NN(C2=CC(=C1)[C@@H]1[C@H](C1)C1=CC(=NC=2N1N=CC2)C=2C(NC(NC2)=O)=O)CC(F)(F)F | 3 |
C(C)(=O)OC1CCN(CC1)C=1C=C2CCC(NC2=CC1)=O>C(Cl)(Cl)(Cl)[H].BrN1C(CCC1=O)=O.[O-]S(=O)(=S)[O-].[Na+].[Na+]>C(C)(=O)OC1CCN(CC1)C=1C=C2CCC(NC2=CC1Br)=O.C(C)(=O)OC1CCN(CC1)C=1C(=C2CCC(NC2=CC1)=O)Br | 3 |
N1(CCCC1)C(=O)Cl.C1NCC2C1CC(C2)=O>>N1(CCCC1)C(=O)N1CC2C(C1)CC(C2)=O | 5 |
C(C)(=O)C1=CC=C(C=C1)S(=O)(=O)Cl.CC(C#N)(C)C1=CC=C(C=C1)N1C(NC=2C=NC=3C=CC(=CC3C21)C)=O>ClCCl.CCN(CC)CC>C(C)(=O)C1=CC=C(C=C1)S(=O)(=O)N1C(N(C2=C1C=NC=1C=CC(=CC21)C)C2=CC=C(C=C2)C(C#N)(C)C)=O | 3 |
BrC1=C(C(=O)O)C=C(C=C1)OC.FC=1C=C(C(=O)N(C)OC)C=CC1>C1CCCO1.C(CCC)[Li]>FC=1C=C(C(=O)C2=C(C(=O)O)C=C(C=C2)OC)C=CC1 | 3 |
C(C1=CC=CC=C1)N1C([C@@H](OCC1C)CC1=CC=C(C=C1)F)=O>>C(C1=CC=CC=C1)N1C[C@H](OC[C@@H]1C)CC1=CC=C(C=C1)F.C(C1=CC=CC=C1)N1C[C@@H](OC[C@@H]1C)CC1=CC=C(C=C1)F | 5 |
[CH3:1][N:2](C(=O)C)[C:3]1[S:4][CH:5]=[C:6]([CH3:16])[C:7]=1[C:8](=[O:15])[C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1.[OH-].[K+]>C(O)C.O>[CH3:1][NH:2][C:3]1[S:4][CH:5]=[C:6]([CH3:16])[C:7]=1[C:8](=[O:15])[C:9]1[CH:10]=[CH:11][CH:12]=[CH:13][CH:14]=1 | 1 |
ClC=1C=C(C=CC1)S.C(C)OC(=O)C=1N(C2=CC=C(C=C2C1)I)C1=CC=C(C=C1)OC1CCCC1>>C(C)OC(=O)C=1N(C2=CC=C(C=C2C1)SC1=CC(=CC=C1)Cl)C1=CC=C(C=C1)OC1CCCC1 | 5 |
C([O:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]2[N:16]=[N:17][N:18]([CH:20]([CH3:22])[CH3:21])[N:19]=2)=[CH:11][CH:10]=1)C1C=CC=CC=1.CO>C1COCC1.[C].[Pd]>[CH:20]([N:18]1[N:17]=[N:16][C:15]([C:12]2[CH:11]=[CH:10][C:9]([OH:8])=[CH:14][CH:13]=2)=[N:19]1)([CH3:22])[CH3:21] | 1 |
[N+:1]([C:4]1[CH:5]=[CH:6][C:7]([O:10][CH:11]2[CH2:16][CH2:15][CH:14]([C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:18])[CH2:13][CH2:12]2)=[N:8][CH:9]=1)([O-])=O>[Pd].C(OCC)(=O)C>[NH2:1][C:4]1[CH:5]=[CH:6][C:7]([O:10][CH:11]2[CH2:12][CH2:13][CH:14]([C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:18])[CH2:15][... | 2 |
NC1CCN(CC1)C(=O)OC(C)(C)C.CC#N.CS(=O)C.C(C)(C)(C)OC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](CC1=CC=C(C=C1)C1=CC(=C(C=C1)C(=O)O)C(F)(F)F)C(NC1=CC=C(C=C1)C=1N=NNN1)=O>>C(C)(C)(C)OC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](CC1=CC=C(C=C1)C1=CC(=C(C=C1)C(=O)NC1CCN(CC1)C(=O)OC(C)(C)C)C(F)(F)F)C(NC1=CC=C(C=C1)C=1N=NNN1)=O | 5 |
C(C)(C)(C)OC(=O)N1CC(CC(C1)N1C(C=2C(C=3C(=CC=CC13)Cl)=NOC2C)=O)C(=O)O>>C(C)(C)(C)OC(=O)N1CC(CC(C1)CO)N1C(C=2C(C=3C(=CC=CC13)Cl)=NOC2C)=O | 5 |
Cl.COC1=CC=C(CNN)C=C1.BrC1=C(C=O)C=CC(=C1OC)Br>CCO[H]>Cl.BrC1=C(\C=N\NCC2=CC=C(C=C2)OC)C=CC(=C1OC)Br | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.N[C@H]1CC[C@H](CC1)C(=O)O>O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].OC(=O)CC(O)(CC(O)=O)C(O)=O>C(C)(C)(C)OC(=O)N[C@H]1CC[C@H](CC1)C(=O)O | 3 |
CC1=NC(=CC=C1)C#CC=C1CCNCC1>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.BrC1=CC=CC=C1.C(=O)([O-])[O-].[Cs+].[Cs+].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>CC1=NC(=CC=C1)C#CC=C1CCN(CC1)C1=CC=CC=C1 | 3 |
FCC1(CCC2(OCCO2)CC1)C(=O)OCC1=CC=CC=C1>Cl.CC(=O)C>FCC1(CCC(CC1)=O)C(=O)OCC1=CC=CC=C1 | 3 |
[CH2:1]([O:4][N:5]([C@H:18]1[CH2:23][N:22](C(OC(C)(C)C)=O)[C@H:21]([CH2:31][O:32][Si:33]([C:36]([CH3:39])([CH3:38])[CH3:37])([CH3:35])[CH3:34])[C:20]([CH3:40])=[CH:19]1)[S:6]([C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1[N+:15]([O-:17])=[O:16])(=[O:8])=[O:7])[CH:2]=[CH2:3]>ClCCl.[Zn+2].[Br-].[Br-]>[Si:33]([O:32][CH2:31]... | 1 |
C(C)(=O)O.NC[C@H](O)C1=CC=C(C=2NC(SC21)=O)O.C(C)(C)C=1SC=C(N1)C(=O)N1CCOC2(C1)CCN(CC2)CCCCCCCCC(C)=O>>C(=O)O.OC1=CC=C(C2=C1NC(S2)=O)[C@H](CNC(C)CCCCCCCCN2CCC1(CN(CCO1)C(=O)C=1N=C(SC1)C(C)C)CC2)O | 5 |
[CH3:1][C:2]1([CH3:13])[C:10]2[C:5](=[C:6]([NH2:11])[CH:7]=[CH:8][CH:9]=2)[C@H:4]([CH3:12])[CH2:3]1.[H][H]>C1(C)C=CC=CC=1.[Pd]>[CH3:1][C:2]1([CH3:13])[C:10]2[C:5](=[C:6]([NH2:11])[CH:7]=[CH:8][CH:9]=2)[CH:4]([CH3:12])[CH2:3]1 | 1 |
ClC=1C(=C(CN2CCC(CC2)N2CCOCC2)C=C(C1)[N+](=O)[O-])C>O.CCO[H].[Cl-].[NH4+]>ClC=1C=C(N)C=C(C1C)CN1CCC(CC1)N1CCOCC1 | 3 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C:40]#[N:41])=[C:6]([C:8]2[C:13]([O:14][CH3:15])=[CH:12][N:11]([CH:16]([CH2:33][CH:34]3[CH2:38][CH2:37][O:36][CH2:35]3)[C:17]([NH:19][C:20]3[CH:32]=[CH:31][C:23]([C:24]([O:26]C(C)(C)C)=[O:25])=[CH:22][CH:21]=3)=[O:18])[C:10](=[O:39])[CH:9]=2)[CH:7]=1.C(O)(C(F)(F)F)=O>>[Cl:1][C:2]1[CH:3]=... | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([C@@H:9]([CH3:14])[C@@H:10]([OH:13])[CH2:11][OH:12])[CH:5]=[CH:6][C:7]=1[Cl:8].N1C=CN=C1.[Si:20](Cl)([C:23]([CH3:26])([CH3:25])[CH3:24])([CH3:22])[CH3:21]>C(Cl)Cl>[C:23]([Si:20]([CH3:22])([CH3:21])[O:12][CH2:11][C@H:10]([OH:13])[C@@H:9]([C:4]1[CH:5]=[CH:6][C:7]([Cl:8])=[C:2]([Cl:1])[CH:3]=1)[CH... | 1 |
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