smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(=O)(OC(C)(C)C)N1CCNCC1.BrC1=CC=C(C=C1)N1N=C(C2=CC=CC=C12)C>C1(=CC=CC=C1)C.CCN(CC)CC.ClCCl.[Pd](Cl)Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]>CC1=NN(C2=CC=CC=C12)C1=CC=C(C(=O)N2CCN(CC2)C(=O)OC(C)(C)C)C=C1 | 3 |
NCCCO.ClC1=CC=C(C=C1)C=1N=C2N(C=C(C=C2)C(=O)[O-])C1CO.[Na+]>>ClC1=CC=C(C=C1)C=1N=C2N(C=C(C=C2)C(=O)NCCCO)C1CO | 5 |
CC1=CC=C(C=N1)C(C)=O>[Na+].[BH4-].CCO[H]>CC1=CC=C(C=N1)C(C)O | 3 |
[CH3:1][O:2][C:3](=[O:32])[CH2:4][C:5]1[C:14]([CH3:15])=[C:13]([CH2:16][C:17]2[CH:22]=[CH:21][C:20]([O:23]CC3C=CC=CC=3)=[CH:19][CH:18]=2)[C:12]2[C:7](=[CH:8][CH:9]=[C:10]([F:31])[CH:11]=2)[CH:6]=1>C(O)C.[Pd]>[CH3:1][O:2][C:3](=[O:32])[CH2:4][C:5]1[C:14]([CH3:15])=[C:13]([CH2:16][C:17]2[CH:18]=[CH:19][C:20]([OH:23])=[CH... | 1 |
[NH2:1][C:2]1[C:7]([CH2:8]O)=[CH:6][C:5]([Br:10])=[CH:4][N:3]=1.[OH-].[Na+].[BrH:13]>>[BrH:10].[NH2:1][C:2]1[C:7]([CH2:8][Br:13])=[CH:6][C:5]([Br:10])=[CH:4][N:3]=1 | 1 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[N:12]([CH3:13])[N:11]=[CH:10][C:9]=2/[CH:14]=[CH:15]/[C:16]([NH:18][C:19]2[CH:24]=[CH:23][C:22]([CH2:25]SC)=[CH:21][CH:20]=2)=[O:17])=[CH:4][CH:3]=1.Cl[C:29]1C=CC=C(C(OO)=O)C=1.[S:39]([O-:42])([O-])=[O:40].[Na+].[Na+]>O1CCCC1>[F:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[N:12]([CH3:13])[N:11... | 1 |
N#CBr.N1C(=NC=C1)C1=C(N)C=CC=C1>CO[H]>Br.N=1C=CN2C(=NC=3C=CC=CC3C21)N | 3 |
ClCC=1N=C2N(C(C1)=O)C=C(C=C2)F>>BrC1=C(N=C2N(C1=O)C=C(C=C2)F)CCl | 5 |
[Br:1][C:2]1[C:3](Cl)=[N:4][C:5]([Cl:8])=[N:6][CH:7]=1.C(N(C(C)C)CC)(C)C.[CH2:19]([NH2:27])[CH2:20][C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1>O1CCCC1>[Br:1][C:2]1[C:3]([NH:27][CH2:19][CH2:20][C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)=[N:4][C:5]([Cl:8])=[N:6][CH:7]=1 | 2 |
C(C)(C)(C)OC(=O)N(CC(=O)OC(C)(C)C)CC1=C(C=C(C=C1)C#N)I>O.ClCCl.CCO[H].O.NN.C(C)(=O)O.N(=O)[O-].[Na+].[S].C(O)([O-])=O.[Na+]>C(C)(C)(C)OC(=O)N(CC(=O)OC(C)(C)C)CC1=C(C=C(C=C1)C=1N=NC=NN1)I | 3 |
[C:1]1([CH:7]([C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=2)[O:8][CH2:9][C:10]([NH:13][CH:14]=O)([CH3:12])[CH3:11])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>CCOCC>[C:1]1([CH:7]([C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=2)[O:8][CH2:9][C:10]([CH3:12])([NH:13][CH3:14])[CH3:11])[CH:2]=[CH:3][C... | 1 |
CN(C=1C=CC=C2C=C(NC12)C1=NN=C(S1)C(=O)OCC)S(=O)(=O)C=1SC=CC1>C1CCCO1.CO[H].[OH-].[Na+]>CN(S(=O)(=O)C=1SC=CC1)C=1C=CC=C2C=C(NC12)C=1SC=NN1 | 3 |
BrC1=C(C=C(C(=O)OC)C=C1)S(NCCO)(=O)=O>[Cu]I.CO[H].C[O-].[Na+].CN1C(CCC1)=O>S1(C2=C(OCCN1)C=CC(=C2)C(=O)OC)(=O)=O | 3 |
N1(CCCCCCCCCCCC1)CCC#N>>N1(CCCCCCCCCCCC1)CCCN | 5 |
[N+](=O)([O-])C.N1=C(C=CC=C1)C=1C=C(C=O)C=CC1>>[N+](=O)([O-])/C=C/C=1C=C(C=CC1)C1=NC=CC=C1 | 5 |
C1(=CC=CC=C1)[C@@H](C)N[C@H]1[C@@H](CN(CC1)C(=O)OC(C)(C)C)C(=O)OC>>C1(=CC=CC=C1)[C@@H](C)N[C@H]1[C@@H](CNCC1)CO | 5 |
[NH2:1][CH2:2][C:3]1[CH:8]=[C:7]([C:9]([F:12])([F:11])[F:10])[CH:6]=[CH:5][C:4]=1[NH2:13].CN1CCOCC1.[F:21][C:22]([F:36])([F:35])[C:23]1[CH:24]=[C:25]([CH:28]=[C:29]([C:31]([F:34])([F:33])[F:32])[CH:30]=1)[CH2:26]Br.C(O)(=O)C>C(COC)OC.CCOCC.CCCCCC.[Hg]>[NH2:13][C:4]1[CH:5]=[CH:6][C:7]([C:9]([F:11])([F:12])[F:10])=[CH:8]... | 1 |
Cl.C([O:6][C:7]([C@@H:9]1[CH2:13][CH2:12][CH2:11][N:10]1[C:14]1[N:19]=[CH:18][C:17]([C:20]([O:22][CH2:23][CH3:24])=[O:21])=[CH:16][N:15]=1)=[O:8])(C)(C)C>O1CCOCC1>[CH2:23]([O:22][C:20]([C:17]1[CH:16]=[N:15][C:14]([N:10]2[CH2:11][CH2:12][CH2:13][C@H:9]2[C:7]([OH:8])=[O:6])=[N:19][CH:18]=1)=[O:21])[CH3:24] | 1 |
C(O[C:6]([N:8]1[CH2:13][CH2:12][CH2:11][C:10]([C:15]2[CH:20]=[CH:19][C:18]([Br:21])=[CH:17][CH:16]=2)([OH:14])[CH2:9]1)=O)(C)(C)C.C=O>C(O)=O>[Br:21][C:18]1[CH:17]=[CH:16][C:15]([C:10]2([OH:14])[CH2:11][CH2:12][CH2:13][N:8]([CH3:6])[CH2:9]2)=[CH:20][CH:19]=1 | 1 |
[CH:1]1[C:6]([C:7](/[C:9](/Cl)=[N:10]/[OH:11])=[O:8])=[CH:5][CH:4]=[C:3]([Cl:13])[CH:2]=1.[F:14][C:15]([F:25])([F:24])[C:16]([C:20]([F:23])([F:22])[F:21])([OH:19])[CH:17]=[CH2:18].C(N(CC)CC)C>C1COCC1>[Cl:13][C:3]1[CH:4]=[CH:5][C:6]([C:7]([C:9]2[CH2:18][CH:17]([C:16]([OH:19])([C:15]([F:24])([F:14])[F:25])[C:20]([F:21])(... | 1 |
FC1=C(C=C(C=C1)C1OCCO1)[N+](=O)[O-]>CC(C)(C)[O-].[K+].O(C(C)(C)C)C.CN1C(CCC1)=O.[Cl-].[NH4+].C(=O)N>O1C(OCC1)C1=CC(=C(C=C1)NC=O)[N+](=O)[O-] | 3 |
[Cl:1][CH2:2][C:3]([NH:5][C:6]1[C:15]([Cl:16])=[CH:14][CH:13]=[C:12]2[C:7]=1C=CC(C=CC)=N2)=[O:4].C[N+:21]1([O-])[CH2:26][CH2:25][O:24][CH2:23][CH2:22]1.S(S([O-])=O)([O-])(=O)=O.[Na+].[Na+].[CH3:37][C:38](C)=[O:39]>O>[Cl:1][CH2:2][C:3]([NH:5][C:6]1[C:15]([Cl:16])=[CH:14][CH:23]=[C:22]2[C:7]=1[CH:12]=[CH:13][C:26]([CH:25... | 2 |
OC1=CC=C2C=NN(C2=C1N(C)CCO)C[C@H](C)NC(OCC1=CC=CC=C1)=O>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OCC)C(=O)OCC>CN1CCOC2=CC=C3C=NN(C3=C21)C[C@H](C)NC(OCC2=CC=CC=C2)=O | 3 |
C(C1=CC=CC=C1)OC1=CC(N(C=C1)CC(=O)C1=CC=C(C=C1)CO)=O.ClCC(=O)C1=CC=C2CCN(CC2=C1)C(C(F)(F)F)=O.BrC=1C=CC(=NC1)COC1=CC(NC=C1)=O>>BrC=1C=CC(=NC1)COC1=CC(N(C=C1)CC(C1=CC=C2CCN(CC2=C1)C(C(F)(F)F)=O)=O)=O | 5 |
BrCC=1SC=CC1.COCC=1N=C(NC(C1CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)=O)C>N(C)(C)C=O.[H-].[Na+]>COCC=1N=C(N(C(C1CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)=O)CC=1SC=CC1)C | 3 |
C(C)(C)(C)/C=C/B(O)O.ClC1=CC=2C3(C4=CC(=CC=C4OC2C=C1)C=1C=NC=NC1)N=C(OC3)N>C1CCCO1.[HH].[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.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>CC(C=CC1=CC=2C3(C4=CC(=CC=C4OC2C... | 3 |
[Al](OC(C)C)(OC(C)C)OC(C)C.S(=O)(=O)(O)O.CC(O)C.[CH3:23][C:24](=[CH:27][CH2:28][CH:29]1[CH2:33][CH:32]=[C:31]([CH3:34])[C:30]1([CH3:36])[CH3:35])[CH:25]=[O:26]>CC(C)=O>[CH3:23][C:24](=[CH:27][CH2:28][CH:29]1[CH2:33][CH:32]=[C:31]([CH3:34])[C:30]1([CH3:36])[CH3:35])[CH2:25][OH:26] | 1 |
[CH:1]([O:4][C:5]([N:7]1[CH2:13][CH2:12][CH2:11][CH:10]([N:14]([C:30](=[O:32])[CH3:31])[CH2:15][C:16]2[CH:21]=[C:20]([C:22]([F:25])([F:24])[F:23])[CH:19]=[C:18]([C:26]([F:29])([F:28])[F:27])[CH:17]=2)[C:9]2[CH:33]=[CH:34][C:35]([F:37])=[CH:36][C:8]1=2)=[O:6])([CH3:3])[CH3:2].C(OC(N1CCCC(N(C(=O)C)CC2C=C(C(F)(F)F)C=C(C(F... | 1 |
C(C)(=O)OC=1C(=C(C(=O)OC)C=CC1)CN1C(C2=CC=CC=C2C1=O)=O>O.Cl.C(C)(=O)O.[Sn]>OC=1C(=C(C(=O)O)C=CC1)CN1C(C2=CC=CC=C2C1)=O | 3 |
Cl[C:2]1[C:7]([C:8]([O:10][CH2:11][CH3:12])=[O:9])=[CH:6][N:5]=[C:4]([N:13]2[C:21]3[C:16](=[CH:17][CH:18]=[CH:19][CH:20]=3)[CH2:15][CH2:14]2)[N:3]=1.C(=O)([O-])[O-].[Na+].[Na+].[F:28][C:29]1[CH:36]=[CH:35][C:32]([CH2:33][NH2:34])=[CH:31][CH:30]=1.O>C(O)(C)C>[N:13]1([C:4]2[N:3]=[C:2]([NH:34][CH2:33][C:32]3[CH:35]=[CH:36... | 1 |
C1(=C(C=CC=C1)OBO)C.BrC=1C=C(C(=NC1)N)C1=CN=C(S1)C>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].C([O-])([O-])=O.[Na+].[Na+].COCCOC>CC=1SC(=CN1)C=1C(=NC=C(C1)C1=C(C=CC=C1)C)N | 3 |
[NH2:1][C:2]1[C:9]([F:10])=[CH:8][C:5]([C:6]#[N:7])=[C:4]([C:11]2[C:12](=[O:25])[N:13]([CH2:23][CH3:24])[C:14]3[C:19]([CH:20]=2)=[CH:18][N:17]=[C:16]([NH:21][CH3:22])[CH:15]=3)[CH:3]=1.[Li]CCCC.[C:31]1([N:37]=[C:38]=[O:39])[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1>C(Cl)Cl>[C:6]([C:5]1[C:4]([C:11]2[C:12](=[O:25])[N:13]([C... | 1 |
[OH:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][CH:9]=1)[CH:5]=[O:6].Br[CH2:11][CH2:12][O:13][CH:14]1[CH2:19][CH2:18][CH2:17][CH2:16][O:15]1>>[O:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH:14]1[O:13][CH2:12][CH2:11][O:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][CH:9]=1)[CH:5]=[O:6] | 2 |
O[C@@H]1CNC[C@@H]1O.ClC=1C=C2C(=CN1)NC(=C2)C(=O)N[C@H]([C@@H](C(=O)O)O)CC2=CC=CC=C2>>C(C1=CC=CC=C1)[C@@H]([C@@H](C(=O)N1CC(C(C1)O)O)O)NC(=O)C1=CC=2C(=CN=C(C2)Cl)N1 | 5 |
C(C)OC=1C=C(C=CC1)B(O)O.BrC1=CC=C(C=O)C=C1>N(C)(C)C=O.C([O-])([O-])=O.[Na+].[Na+].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)OC=1C=C(C=CC1)C1=CC=C(C=C1)C=O | 3 |
FC(C=1C(=NOC1)N)(F)F.CC1=C(C(=O)O)C=CC(=C1S(=O)(=O)C)C(F)(F)F>>CC1=C(C(=O)NC2=NOC=C2C(F)(F)F)C=CC(=C1S(=O)(=O)C)C(F)(F)F | 5 |
Cl[C:2]1[CH:7]=[CH:6][N:5]=[CH:4][C:3]=1[NH2:8].[NH:9]1[CH2:14][CH2:13][O:12][CH2:11][CH2:10]1.O>CC(N(C)C)=O>[O:12]1[CH2:13][CH2:14][N:9]([C:2]2[CH:7]=[CH:6][N:5]=[CH:4][C:3]=2[NH2:8])[CH2:10][CH2:11]1 | 2 |
Cl[C:2]1[N:7]=[C:6]([CH3:8])[NH:5][C:4]2=[CH:9][C:10]([C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=3)=[N:11][C:3]=12.[Cl:18][C:19]1[CH:24]=[CH:23][C:22](B(O)O)=[CH:21][CH:20]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C([O-])([O-])=O.[Na+].[Na+]>O.[Pd].[Pd].C(=CC(C=CC1C=CC=CC=1)=O)C1C=CC=CC=1.C(=CC(C=CC1C=CC=CC=1)=O)C1C=... | 1 |
O1C(OCC1)C=1C(=C(OCCN(C(OC(C)(C)C)=O)CCCF)C=CC1F)C>CC(=O)C.C1(=CC=C(C=C1)S(=O)(=O)O)C.C(O)([O-])=O.[Na+]>FC1=C(C(=C(OCCN(C(OC(C)(C)C)=O)CCCF)C=C1)C)C=O | 3 |
C[Si](C)(C)C=[N+]=[N-].BrC1=CC(=C(C(=C1C(=O)O)NC1=C(C=CC=C1)Cl)F)F>C1CCCO1.CO[H]>COC(C1=C(C(=C(C=C1Br)F)F)NC1=C(C=CC=C1)Cl)=O | 3 |
[OH:1][CH2:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][CH:12]=1)[N:9]=[CH:8][C:7]([C:13]#[N:14])=[C:6]2[C:15]1[CH:16]=[N:17][CH:18]=[CH:19][CH:20]=1>[O-2].[Mn+2]>[CH:2]([C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][CH:12]=1)[N:9]=[CH:8][C:7]([C:13]#[N:14])=[C:6]2[C:15]1[CH:16]=[N:17][CH:18]=[CH:19][CH:20]=1)=[O:1] | 1 |
FC=1C=C(C=CC1)C1=CC=CC2=C1C(N1C(CO2)CN(CC1)C(=O)OC(C)(C)C)=O>>Cl.FC=1C=C(C=CC1)C1=CC=CC2=C1C(N1C(CO2)CNCC1)=O | 5 |
NC1=NC=C(C(=O)OC)C=C1.ClC=1N=CC2=C(N1)N(C(=C2)C(=O)N(C)C)C2CCCCCC2>>C1(CCCCCC1)N1C(=CC2=C1N=C(N=C2)NC2=NC=C(C(=O)O)C=C2)C(N(C)C)=O | 5 |
CO[C:3](=[O:13])[C:4]1[CH:9]=[CH:8][C:7]([Br:10])=[CH:6][C:5]=1[CH2:11]Br.[CH:14]1([NH2:20])[CH2:19][CH2:18][CH2:17][CH2:16][CH2:15]1.C(N(C(C)C)CC)(C)C>CN(C=O)C>[Br:10][C:7]1[CH:6]=[C:5]2[C:4](=[CH:9][CH:8]=1)[C:3](=[O:13])[N:20]([CH:14]1[CH2:19][CH2:18][CH2:17][CH2:16][CH2:15]1)[CH2:11]2 | 2 |
C(C)(=O)OC[C@H]1[C@@H](CC1)CN1C[C@@]2(CCCC3=CC(=CC=C23)Cl)COC2=C1C=C(C=C2)S(N(CC2=CC=C(C=C2)OC)CC2=CC=C(C=C2)OC)(=O)=O>O.C1CCCO1.CO[H].[OH-].[Li+]>ClC=1C=C2CCC[C@@]3(C2=CC1)COC1=C(N(C3)C[C@H]3[C@@H](CC3)CO)C=C(C=C1)S(=O)(=O)N(CC1=CC=C(C=C1)OC)CC1=CC=C(C=C1)OC | 3 |
BrC=1C=2N(C3=C(C1)N(C(=C3)C)CC=3C=C(C=C(C3)Cl)CO)C(=NN2)C>C1CCCO1.CO[H].ClCCl.C1CCNC1.CCN(CC)CC.CS(=O)(=O)Cl>BrC=1C=2N(C3=C(C1)N(C(=C3)C)CC3=CC(=CC(=C3)CN3CCCC3)Cl)C(=NN2)C | 3 |
C1(=CC=CC=C1)C1=NN2C(N=CC=C2)=C1C1=CC(=NC=C1)N>>C(C)(=O)N(C(C)=O)C1=NC=CC(=C1)C=1C(=NN2C1N=CC=C2)C2=CC=CC=C2 | 5 |
CN(C(CN(C)C)=O)C1=C(C=C(C=C1)OC)C>C(=O)(C(F)(F)F)O.N(=O)[O-].[Na+]>CN(C(CN(C)C)=O)C1=C(C=C(C(=C1)[N+](=O)[O-])OC)C | 3 |
FC1=CC=C(C=C1)S(=O)(=O)Cl.Cl.N1CCC1>>FC1=CC=C(C=C1)S(=O)(=O)N1CCC1 | 5 |
FCCN1C2=CC=CC(=C2C=2C(CCCC12)C(=O)O)OC>>FCCN1C2=CC=CC(=C2C=2C(CCCC12)C(=O)Cl)OC | 5 |
C1(=CC=CC=C1)C1(C=CC=2C(=NNC2C1)C(=O)O)C1=CC=CC=C1>C(Cl)(Cl)(Cl)[H].N.Cl.CN(CCCN=C=NCC)C.O.ON1N=NC2=C1C=CC=C2>C1(=CC=CC=C1)C1(C=CC=2C(=NNC2C1)C(=O)N)C1=CC=CC=C1 | 3 |
[CH2:1]([C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([Br:10])[CH:5]=1)[CH:2]=[CH2:3].C12CCCC(CCC1)B12[H]B2(C3CCCC2CCC3)[H]1.[OH-:31].[Na+].OO>C1COCC1>[Br:10][C:6]1[CH:5]=[C:4]([CH2:1][CH2:2][CH2:3][OH:31])[CH:9]=[CH:8][CH:7]=1 | 2 |
[N+](=O)([O-])C1=CC=C(C=N1)OC=1C=C(C=CC1)NC(=O)N1C(N(CC1)C1=CC=CC=C1)=O>>NC1=CC=C(C=N1)OC=1C=C(C=CC1)NC(=O)N1C(N(CC1)C1=CC=CC=C1)=O | 5 |
ClCC(=O)Cl.NC1=C(C=CC(=C1)OC)O>C(Cl)(Cl)(Cl)[H].C(O)([O-])=O.[Na+].[Cl-].C(C1=CC=CC=C1)[N+](CC)(CC)CC>COC=1C=CC2=C(NC(CO2)=O)C1 | 3 |
ClC=1C(=NC=C(C(=O)OC)C1)Cl.FC(C(C)O)(F)F>>ClC=1C(=NC=C(C(=O)OC)C1)OC(C(F)(F)F)C | 5 |
[NH2:1][CH2:2][C:3]1[NH:7][C:6]2[CH:8]=[CH:9][C:10]([C:12]#[N:13])=[CH:11][C:5]=2[N:4]=1.[N:14]1[C:23]2[C:22](=O)[CH2:21][CH2:20][CH2:19][C:18]=2[CH:17]=[CH:16][CH:15]=1.[C:25](O)(=O)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].C=O>ClCCCl.O.ClCCl>[CH3:25][N:1]([CH2:2][C:3]1[NH:7][C:6]2[CH:8]=[CH:9][C:10]([C:12]#[N:13])=[CH:1... | 2 |
[Br:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[NH2:8].N1C=CC=CC=1.[C:15](Cl)(=[O:24])[CH:16]=[CH:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1>ClCCl>[Br:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[NH:8][C:15](=[O:24])[CH:16]=[CH:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1 | 1 |
NC1=C(CO)C=CC=C1C>>NC1=C(C=O)C=CC=C1C | 5 |
[OH-].[Na+].[CH3:3][O:4][N:5]=[C:6]([C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1)[C:7]([O:9]CC)=[O:8].Cl>CO>[CH3:3][O:4][N:5]=[C:6]([C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1)[C:7]([OH:9])=[O:8] | 1 |
C(C)(C)(C)OC(=O)N1CCC(=CC1)C1=CC(=C(C=C1)C1=NC=C(C=N1)F)F>ClCCl.C(=O)(C(F)(F)F)O>FC=1C=NC(=NC1)C1=C(C=C(C=C1)C=1CCNCC1)F | 3 |
[CH3:1][C:2]1[O:8][CH:7]=[CH:6][C:4](=[O:5])[C:3]=1[OH:9].[OH-].[Na+].[CH2:12](Cl)[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1>CO.O>[CH3:1][C:2]1[O:8][CH:7]=[CH:6][C:4](=[O:5])[C:3]=1[O:9][CH2:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1 | 2 |
O[CH2:2][CH2:3][CH2:4][N:5]([CH3:13])[C:6](=[O:12])[O:7][C:8]([CH3:11])([CH3:10])[CH3:9].C(N(CC)CC)C.CS(Cl)(=O)=O.[CH:26]([NH2:29])([CH3:28])[CH3:27].C(=O)([O-])O.[Na+]>ClCCl>[CH:26]([NH:29][CH2:2][CH2:3][CH2:4][N:5]([CH3:13])[C:6](=[O:12])[O:7][C:8]([CH3:11])([CH3:10])[CH3:9])([CH3:28])[CH3:27] | 1 |
[N:1]1[C:10]2[C:5](=[CH:6][C:7]([CH2:11][N:12]3[C:16]4=[N:17][C:18]([C:21]5[CH:29]=[CH:28][C:24]([C:25]([OH:27])=O)=[CH:23][CH:22]=5)=[CH:19][CH:20]=[C:15]4[N:14]=[N:13]3)=[CH:8][CH:9]=2)[CH:4]=[CH:3][CH:2]=1.F[P-](F)(F)(F)(F)F.N1(O[P+](N(C)C)(N(C)C)N(C)C)C2C=CC=CC=2N=N1.C(N(CC)CC)C.[N:64]1([CH:69]2[CH2:74][CH2:73][NH:... | 1 |
CC1=CC=CC(=C1NC(=O)C2=CN=C(S2)NC=3C=C(N=C(N3)C)N4CCN(CC4)CCO)Cl.CC(C(=O)ONCCCBr)(C)C>N(C)(C)C=O.ClCCl.C([O-])([O-])=O.[K+].[K+]>ClC1=C(C=CC(=C1)NC(=O)C1=CN=C(S1)NC1=NC(=NC(=C1)N1CCN(CC1)CCOCCCNC(=O)OC(C)(C)C)C)C | 3 |
Cl.Cl.NC1=CC2=C(C=C(S2)C(=O)N[C@H]2CN3CCC2CC3)C=C1.C(C)OC1=C(C=CC=C1)N=C=O>C1CCCO1.CCN(CC)CC>Cl.N12C[C@@H](C(CC1)CC2)NC(=O)C=2SC1=C(C2)C=CC(=C1)NC(=O)NC1=C(C=CC=C1)OCC | 3 |
C(C1=CC=CC=C1)N([C@H](CO)CC1=CC(=CC=C1)F)CC1=CC=CC=C1>CCN(CC)CC.CS(=O)C>C(C1=CC=CC=C1)N([C@H](C=O)CC1=CC(=CC=C1)F)CC1=CC=CC=C1 | 3 |
[C:1]([O:5][C:6](=[O:18])[CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][C:12]([OH:15])=[CH:11][C:10]=1[CH2:16][NH2:17])([CH3:4])([CH3:3])[CH3:2].[C:19]([OH:24])(=[O:23])[C:20]([OH:22])=[O:21]>C(OCC)(=O)C>[C:19]([OH:24])(=[O:23])[C:20]([OH:22])=[O:21].[C:1]([O:5][C:6](=[O:18])[CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][C:12]([OH:15])=[CH:... | 1 |
[Cl:1][C:2]1[C:7]([CH2:8]O)=[CH:6][C:5]([C:10]([F:13])([F:12])[F:11])=[CH:4][N:3]=1.O=S(Cl)Cl.O>CN(C=O)C>[Cl-:1].[Cl:1][C:2]1[C:7]([CH3:8])=[CH:6][C:5]([C:10]([F:11])([F:12])[F:13])=[CH:4][N:3]=1 | 2 |
C(C)(=O)O.C(C)(=O)O.O[C@@H]1C[C@H]2CC[C@@H]3[C@H]4CC([C@H]([C@]4(C)CC[C@H]3[C@@]2(CC1)C)O)=O>>C(C)(=O)O.O[C@@H]1C[C@H]2CC[C@@H]3[C@H]4CC(C[C@]4(C)CC[C@H]3[C@@]2(CC1)C)=O | 5 |
[N:1]1([C:7]([O:9][C:10]([CH3:13])([CH3:12])[CH3:11])=[O:8])[CH2:6][CH2:5][NH:4][CH2:3][CH2:2]1.C(N(CC)C(C)C)(C)C.NC1C=C([C:30]2[CH:35]=[CH:34][C:33]([C:36](O)=[O:37])=[CH:32][CH:31]=2)C=CC=1.F[P-](F)(F)(F)(F)F.[N:46]1(O[P+](N(C)C)(N(C)C)N(C)C)[C:50]2[CH:51]=[CH:52][CH:53]=[CH:54][C:49]=2N=N1>CN(C=O)C>[NH2:46][C:50]1[C... | 2 |
C(C1=CC=CC=C1)ON(C1=C(C(=O)OCC)C=CC=N1)C(CC(=O)OCC)=O>CCO[H].CC[O-].[Na+]>C(C1=CC=CC=C1)ON1C(C(=C(C2=CC=CN=C12)O)C(=O)OCC)=O | 3 |
C1[CH:9]2[N:4]([CH2:5][CH2:6][CH:7]([C:10]3[C:18]4[C:13](=[N:14][CH:15]=[CH:16][CH:17]=4)[NH:12][CH:11]=3)[CH2:8]2)[CH2:3]C1.C1C2N(CC=C(C3C4C(=CN=CC=4)NC=3)C2)CC1>C(O)C.[Pd]>[CH3:3][N:4]1[CH2:9][CH2:8][CH:7]([C:10]2[C:18]3[C:17](=[CH:16][CH:15]=[N:14][CH:13]=3)[NH:12][CH:11]=2)[CH2:6][CH2:5]1 | 1 |
O=C([C@H](CC1=CC=CC=C1)NC(OC(C)(C)C)=O)NC=1SC(=NN1)C1=CC=NC=C1>ClCCl.C(=O)(C(F)(F)F)O>N[C@H](C(=O)NC=1SC(=NN1)C1=CC=NC=C1)CC1=CC=CC=C1 | 3 |
[CH3:1][C@H:2]1[C@@H:6]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)[O:5][C:4](=[O:13])[N:3]1[CH2:14][C:15]1[CH:20]=[C:19]([C:21]([F:24])([F:23])[F:22])[CH:18]=[CH:17][C:16]=1B1OC(C)(C)C(C)(C)O1.Br[C:35]1[CH:36]=[C:37]([CH2:42][C:43]([OH:45])=[O:44])[CH:38]=[CH:39][C:40]=1[F:41]>>[F:41][C:40]1[C:35]([C:16]2[CH:17]=[CH:... | 1 |
FC1=C(OC2=C3C(=NC=C2)C=C(S3)S(=O)C)C=CC(=C1)[N+](=O)[O-]>>FC1=C(OC2=C3C(=NC=C2)C=C(S3)S(=O)(=O)C)C=CC(=C1)[N+](=O)[O-] | 5 |
[Cl:1][CH2:2][CH2:3][O:4][CH2:5][C:6]([OH:8])=O.[NH2:9][C:10]1[CH:17]=[CH:16][C:13]([C:14]#[N:15])=[CH:12][CH:11]=1>CN(C=O)C.S(Cl)(Cl)=O.C1COCC1>[Cl:1][CH2:2][CH2:3][O:4][CH2:5][C:6]([NH:9][C:10]1[CH:17]=[CH:16][C:13]([C:14]#[N:15])=[CH:12][CH:11]=1)=[O:8] | 2 |
[CH3:1][C:2](CC)=O.C(=O)([O-])[O-].[K+].[K+].C(I)C.[OH:15][C:16]1[CH:17]=[C:18]2[C:23](=[CH:24][C:25]=1[OH:26])[O:22][C:21]([CH3:28])([CH3:27])[CH2:20][C:19]2=[O:29]>>[OH:15][C:16]1[CH:17]=[C:18]2[C:23](=[CH:24][C:25]=1[O:26][CH2:1][CH3:2])[O:22][C:21]([CH3:27])([CH3:28])[CH2:20][C:19]2=[O:29] | 1 |
Cl[Si](C)(C)C.C(C(C)C)(=O)OC(C(C)C)=O.NC=1NC(C=2N=CN(C2N1)[C@@H]1S[C@@H]([C@H]([C@H]1O)O)CO)=O>O.c1ccncc1.N>O[C@H]1[C@@H](S[C@@H]([C@H]1O)CO)N1C=2N=C(NC(C2N=C1)=O)NC(C(C)C)=O | 3 |
O1C=C(C=C1)CN.ClC=1C=C(C=CC1C#N)N1N=C(C(=C1C)C(=O)Cl)C>>ClC=1C=C(C=CC1C#N)N1N=C(C(=C1C)C(=O)NCC1=COC=C1)C | 5 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.IC1=NNC2=CC(=C(C=C12)C)[N+](=O)[O-]>CC#N.C1(=CC=NC=C1)N(C)C.CO[H].ClCCl.CCN(CC)CC>C(C)(C)(C)OC(=O)N1N=C(C2=CC(=C(C=C12)[N+](=O)[O-])C)I | 3 |
[CH3:1][C:2]1[CH:11]=[CH:10][C:9]2[CH2:8][CH2:7][CH2:6][CH:5]([C:12]([NH2:14])=O)[C:4]=2[N:3]=1.P12(SP3(SP(SP(S3)(S1)=S)(=S)S2)=S)=S>>[CH3:1][C:2]1[CH:11]=[CH:10][C:9]2[CH2:8][CH2:7][CH2:6][CH:5]([C:12]#[N:14])[C:4]=2[N:3]=1 | 1 |
NC=1C=C(C=NC1)C=1N(C2=CC(=CC=C2C1C#N)Cl)C>>ClC1=CC=C2C(=C(N(C2=C1)C)C=1C=C(C=NC1)NS(=O)(=O)CC)C#N | 5 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([O:17][CH2:18][C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)=[C:6]([CH2:8][N:9]2[CH:13]=[CH:12][C:11]([C:14](Cl)=[O:15])=[N:10]2)[CH:7]=1.C(N(CC)CC)C.[F:32][C:33]1[CH:39]=[CH:38][CH:37]=[C:36]([F:40])[C:34]=1[NH2:35]>C(Cl)Cl>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([O:17][CH2:18][C:19]2[CH:24]=[CH... | 2 |
ClC=1C=C2C(=NC(=NC2=C(C1C1=C(C=CC=C1OC)F)F)CP(=O)(C)C)N1CCN(CC1)C(C=C)=O>ClCCl.B(Br)(Br)Br>ClC=1C=C2C(=NC(=NC2=C(C1C1=C(C=CC=C1O)F)F)CP(=O)(C)C)N1CCN(CC1)C(C=C)=O | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([NH:11][C:12]2[C:13]3[N:14]([CH:40]=[CH:41][N:42]=3)[N:15]=[C:16]([N:18]3[CH2:23][CH2:22][CH2:21][CH:20]([C:24]([NH:26][C:27]4[CH:39]=[CH:38][C:30]([C:31]([O:33]C(C)(C)C)=[O:32])=[CH:29][CH:28]=4)=[O:25])[CH2:19]3)[CH:17]=2)=[N:7][C:8]=1[O:9][CH3:10].C(O)(C(F)(F)F)=O>ClCCl>[CH3:1][O... | 1 |
CN1C(N(C2=C1C=CC(=C2)C(=O)OC)C)=O>>OCC1=CC2=C(N(C(N2C)=O)C)C=C1 | 5 |
ClC=1N=CC=2N(C1)C(=CN2)C2=CC=C(C#N)C=C2.BrC1=CC(=C(C=C1)C(=O)N1CCN(CC1)C)[N+](=O)[O-]>>CN1CCN(CC1)C(=O)C1=C(C=C(C=C1)C=1C=CC=2N(N1)C(=CN2)C2=CC=C(C#N)C=C2)[N+](=O)[O-] | 5 |
COC1=C(C=CC=C1)C1NC2=CC=C(C=C2C1(C)C)C1=CCN(CC1)CCN(C(OC(C)(C)C)=O)C>CO[H].C(=O)(C(F)(F)F)O.[HH].[Pd].ClCCCl>COC1=C(C=CC=C1)C1NC2=CC=C(C=C2C1(C)C)C1CCN(CC1)CCNC | 3 |
C(C=C)OC(=O)C=1C=C2NC(CN(C2=CC1)C1CCN(CC1)C(=O)OC(C)(C)C)=O>Cl.O1CCOCC1>Cl.Cl.C(C=C)OC(=O)C=1C=C2NC(CN(C2=CC1)C1CCNCC1)=O | 3 |
Cl[C:2]1[CH:7]=[C:6](C(OC(C)(C)C)=O)[CH:5]=[C:4]([O:15][CH3:16])[N:3]=1.[CH3:17][S-:18].[Na+].C(O)(=O)[CH2:21][C:22]([CH2:27]C(O)=O)([C:24](O)=O)[OH:23].[CH3:33]N(C=O)C>>[CH3:16][O:15][C:4]1[N:3]=[C:2]([CH3:33])[CH:7]=[C:6]([C:17]([O:23][C:22]([CH3:27])([CH3:24])[CH3:21])=[S:18])[CH:5]=1 | 1 |
[Cl:1][C:2]1[N:10]=[C:9]2[C:5]([N:6]=[CH:7][N:8]2[CH3:11])=[C:4]([N:12]2[CH2:17][CH2:16][O:15][CH2:14][C@@H:13]2[CH3:18])[N:3]=1.Cl[C:20]1N=C2C(N=CN2CC)=C(Cl)N=1>>[Cl:1][C:2]1[N:10]=[C:9]2[C:5]([N:6]=[CH:7][N:8]2[CH2:11][CH3:20])=[C:4]([N:12]2[CH2:17][CH2:16][O:15][CH2:14][C@@H:13]2[CH3:18])[N:3]=1 | 1 |
[O:1]1[C:9]2[CH:8]=[CH:7][N:6]=[C:5]([N:10]3[CH2:15][CH2:14][N:13]([CH2:16][CH2:17][N:18]4[C:22]5[CH:23]=[CH:24][CH:25]=[CH:26][C:21]=5[N:20](C(C5C=CC=CC=5)=C)[C:19]4=[O:35])[CH2:12][CH2:11]3)[C:4]=2[CH:3]=[CH:2]1.Cl>O>[O:1]1[C:9]2[CH:8]=[CH:7][N:6]=[C:5]([N:10]3[CH2:11][CH2:12][N:13]([CH2:16][CH2:17][N:18]4[C:22]5[CH:... | 1 |
COC(C1=C(C=CC(=C1)C(C1=NC=C(C=C1)OC)=O)F)=O>ClCCl.[Al](Cl)(Cl)Cl>COC(C1=C(C=CC(=C1)C(C1=NC=C(C=C1)O)=O)F)=O | 3 |
IC1CN(C1)C(=O)OC(C)(C)C.O1N=C(C=C1)N(S(=O)(=O)C=1C=C2C=CC(N(C2=CC1)C1=CC(=C(C=C1O)C1=CC(=CC(=C1)F)F)F)=O)CC1=CC=C(C=C1)OC>>FC=1C=C(C=C(C1)F)C1=CC(=C(C=C1F)N1C(C=CC2=CC(=CC=C12)S(N(CC1=CC=C(C=C1)OC)C1=NOC=C1)(=O)=O)=O)OC1CN(C1)C(=O)OC(C)(C)C | 5 |
FC1=CC=C(C=C1)C(=O)C(=O)C1=CC=C(C=C1)F>>FC1=CC=C(C=C1)C1=NCCN=C1C1=CC=C(C=C1)F | 5 |
ClC1=C2C(=NC=C1)NC(=C2)C2CCN(CC2)C(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O.C(#N)[BH3-].[Na+]>ClC1=C2C(=NC=C1)NC(=C2)C2CCN(CC2)C | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([O:21][CH3:22])[C:6]2[CH2:12][CH2:11][N:10](C(OC(C)(C)C)=O)[CH2:9][CH2:8][C:7]=2[N:20]=1>Cl>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([O:21][CH3:22])[C:6]2[CH2:12][CH2:11][NH:10][CH2:9][CH2:8][C:7]=2[N:20]=1 | 1 |
C(C1=CC=CC=C1)OC1=CC=C(C=C1)N(CC(C)(C)NC([C@H](CC(C)C)NC)=O)CC=C(C)C.C(CC(C)C)=O>>C(C1=CC=CC=C1)OC1=CC=C(C=C1)N(CC(C)(C)NC([C@H](CC(C)C)N(CCC(C)C)C)=O)CC=C(C)C | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:11]=[CH:12][CH:13]=1)[CH2:5][CH:6]([C:9]#[N:10])[C:7]#[N:8].C(=O)([O-])[O-].[K+].[K+].Br[CH2:21][CH2:22][Cl:23]>CN(C)C=O>[Cl:1][C:2]1[CH:3]=[C:4]([CH:11]=[CH:12][CH:13]=1)[CH2:5][C:6]([CH2:21][CH2:22][Cl:23])([C:7]#[N:8])[C:9]#[N:10] | 1 |
N1CC(C1)C(=O)O.C(C)(C)(C)C1=CC=C(C=C1)N1C(N(CC1)C1=CC=C(C=O)C=C1)=O>CS(=O)C.C(C)(=O)O.C(#N)[BH3-].[Na+]>C(C)(C)(C)C1=CC=C(C=C1)N1C(N(CC1)C1=CC=C(CN2CC(C2)C(=O)O)C=C1)=O | 3 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.