smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
Cl[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[C:9]([O:12][CH3:13])[CH:10]=2)[CH:5]=[N:4][N:3]=1.[NH2:14][CH:15]1[CH2:20][CH2:19][N:18]([CH2:21][C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)[CH2:17][CH2:16]1.CC(C)([O-])C.[Na+].[Br-].[Li+].[OH-].[Na+]>C(COC)OC.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2... | 2 |
[Cl:1][C:2]1[CH:25]=[CH:24][C:5]([CH2:6][N:7]2[C:15]3[C:10](=[CH:11][C:12](/[CH:16]=[C:17]4/[C:18](=[O:23])[NH:19][C:20](=[O:22])[S:21]/4)=[CH:13][CH:14]=3)[CH:9]=[N:8]2)=[C:4]([C:26]([F:29])([F:28])[F:27])[CH:3]=1.[CH2:30]1[C@@H:35]2[CH2:36][CH2:37][CH2:38][N:34]2[CH2:33][C@H:32]([CH2:39]O)[O:31]1>>[Cl:1][C:2]1[CH:25]... | 1 |
Cl.COC([C@@H](NC([C@@](NC(C(C)C)=O)(CC(O)=O)N)=O)CC1=CC=CC=C1)=O>O>COC([C@@H](NC([C@@](NC(C(C)C)=O)(CC(O)=O)N)=O)CC1=CC=CC=C1)=O | 3 |
Br[CH2:2][CH2:3][CH:4]([C:9]1[S:10][C:11]2[CH:18]=[C:17]([C:19]([F:22])([F:21])[F:20])[CH:16]=[CH:15][C:12]=2[C:13]=1[CH3:14])[CH2:5][CH2:6][CH2:7][CH3:8].C(=O)([O-])[O-].[Cs+].[Cs+].[SH:29][C:30]1[S:31][C:32]([CH2:36][C:37]([O:39][CH2:40][CH3:41])=[O:38])=[C:33]([CH3:35])[N:34]=1>CC#N>[CH3:35][C:33]1[N:34]=[C:30]([S:2... | 2 |
C(COCCOCCO)O>[B][B][B][B][B][B][B][B][B][B]>CC1(OC2=C(C(N1)=O)C=CC=C2)C.C(=O)C=1C=CC(=C(C(=O)N)C1)O | 3 |
C1[C@H]([C@H](C[C@H]2[C@@H]1C2(Cl)Cl)CO[S](=O)(=O)C)CO[S](=O)(=O)C>[I-].[Na+].CC(CC)=O>ClC1([C@H]2CC(C(C[C@@H]12)CI)CI)Cl | 3 |
N[C:2]1[CH:3]=[CH:4][C:5]([Cl:12])=[C:6]([CH:11]=1)[C:7]([O:9][CH3:10])=[O:8].[N:13]([O-])=O.[Na+].[S:17](=[O:19])=[O:18]>Cl.C(O)(=O)C>[NH2:13][S:17]([C:2]1[CH:3]=[CH:4][C:5]([Cl:12])=[C:6]([CH:11]=1)[C:7]([O:9][CH3:10])=[O:8])(=[O:19])=[O:18] | 1 |
F[B-](F)(F)F.C(C)[O+](CC)CC.ClC1=CC=C2CNC(C2=C1)=O>ClCCl.C(O)([O-])=O.[Na+]>C(C)OC1=NCC2=CC=C(C=C12)Cl | 3 |
[C:1]1([C:7]2[N:11]([CH2:12][O:13][CH2:14][CH2:15][Si:16]([CH3:19])([CH3:18])[CH3:17])[N:10]=[C:9]([C:20](OC)=[O:21])[CH:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[Li+].[BH4-]>C1COCC1>[C:1]1([C:7]2[N:11]([CH2:12][O:13][CH2:14][CH2:15][Si:16]([CH3:17])([CH3:18])[CH3:19])[N:10]=[C:9]([CH2:20][OH:21])[CH:8]=2)[CH:2]=[CH:3][... | 1 |
ClC1=C(C=CC=C1C1=C(C(=CC=C1)C1=NC(=C(C=C1)CNC[C@H]1NC(CC1)=O)OC)Cl)C=1C=C2C(N(C(=NN2C1)CN1CC(C1)C(=O)OC)C)=O>O.C1CCCO1.[OH-].[Li+]>ClC1=C(C=CC=C1C1=C(C(=CC=C1)C1=NC(=C(C=C1)CNC[C@H]1NC(CC1)=O)OC)Cl)C=1C=C2C(N(C(=NN2C1)CN1CC(C1)C(=O)O)C)=O | 3 |
[CH3:1][CH:2]([O:4][C:5](=[O:22])[NH:6][C@H:7]1[C:16]2[C:11](=[CH:12][CH:13]=[C:14](Br)[CH:15]=2)[N:10]([C:18](=[O:20])[CH3:19])[C@@H:9]([CH3:21])[CH2:8]1)[CH3:3].[CH3:23][C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][C:25]=1B(O)O.C(=O)([O-])[O-].[K+].[K+]>C(O)C.C1(C)C=CC=CC=1.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC... | 1 |
[Cl:1][C:2]1[C:3]([C:9](=[N:25][O:26][CH2:27][CH3:28])[C@@H:10]([NH:12][C:13](=[O:24])[C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=2[C:20]([F:23])([F:22])[F:21])[CH3:11])=[N:4][CH:5]=[C:6]([Cl:8])[CH:7]=1>C(#N)C>[Cl:1][C:2]1[C:3](/[C:9](=[N:25]\[O:26][CH2:27][CH3:28])/[C@@H:10]([NH:12][C:13](=[O:24])[C:14]2[CH:19]=[CH:1... | 1 |
Cl[C:2]1[NH:3][C:4](=[O:13])[C:5]2[C:10]([CH:11]=1)=[C:9]([CH3:12])[CH:8]=[CH:7][CH:6]=2.[N:14]1([CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][N:25]2[CH2:30][CH2:29][NH:28][CH2:27][CH2:26]2)[CH2:19][CH2:18][CH2:17][CH2:16][CH2:15]1>>[CH3:12][C:9]1[CH:8]=[CH:7][CH:6]=[C:5]2[C:10]=1[CH:11]=[C:2]([N:28]1[CH2:27][CH2:26][N:25](... | 2 |
C(C)[C@H]1NC(C2=C1N(C=C2)S(=O)(=O)C2=CC=C(C)C=C2)=O>CO[H].C([O-])([O-])=O.[K+].[K+]>C(C)[C@H]1NC(C2=C1NC=C2)=O | 3 |
N1=C(C=CC=C1)C(C1=CC=C(C=C1)F)N1CCN(CC1)CCN1C(C=2C(C1=O)=CC=CC2)=O>O.NN>NCCN1CCN(CC1)C(C1=CC=C(C=C1)F)C1=NC=CC=C1 | 3 |
Cl.C(C)(C)N(CCCl)C(C)C.C1(=CC=CC=C1)C=1OC2=C(C1)C=CC=C2C(=O)O>O.C(C)(=O)OCC.C(C)(C)O.[OH-].[K+]>C1(=CC=CC=C1)C=1OC2=C(C1)C=CC=C2C(=O)OCCN(C(C)C)C(C)C | 3 |
[C:1]1([C:7]2[C:8](=O)C(C3C=CC=CC=3)=[C:10]([C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=3)[C:11]=2[C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:31]([C:33]1[CH:38]=[CH:37][C:36]([C:39]2[CH:44]=[CH:43][CH:42]=[CH:41][N:40]=2)=[CH:35][CH:34]=1)#[CH:32]>C1(OC2C=CC=CC=2)C=CC=CC=1>[C:1... | 1 |
ClC1=C(C(=O)O)C(=CC(=N1)C#N)C>>ClC1=C(C(=O)O)C(=CC(=N1)C(NC(C)C)=O)C | 5 |
[C:1]([C:4]1[CH:5]=[N:6][CH:7]=[CH:8][CH:9]=1)(=[O:3])[CH3:2].[ClH:10].CCOCC>CCOCC>[ClH:10].[C:1]([C:4]1[CH:5]=[NH+:6][CH:7]=[CH:8][CH:9]=1)(=[O:3])[CH3:2] | 2 |
ClC1=CC=C(C=C1)C1(C(CNCC1)(C)C)O.COC(C1=C(C=C(C(=C1)Cl)OC)OCCCBr)=O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>COC(C1=C(C=C(C(=C1)Cl)OC)OCCCN1CC(C(CC1)(O)C1=CC=C(C=C1)Cl)(C)C)=O | 3 |
OC1=C(C=O)C=CC(=C1OC(C)C)[N+](=O)[O-]>O.Cl(=O)[O-].[Na+].CC(C)=CC.P(=O)(O)(O)[O-].[Na+]>OC1=C(C(=O)O)C=CC(=C1OC(C)C)[N+](=O)[O-] | 3 |
C1(=CC=CC=C1)NC(NCC(=O)O)=O.CC1=C2C(=NC(=C1)C)SN(C2=O)CC(N2CCNCC2)=O>N(C)(C)C=O.O.C1(=CC=NC=C1)N(C)C.CO[H].C(C)(C)N(C(C)C)CC.CCN=C=NCCCN(C)C>CC1=C2C(=NC(=C1)C)SN(C2=O)CC(=O)N2CCN(CC2)C(CNC(=O)NC2=CC=CC=C2)=O | 3 |
[CH3:1][C:2]([NH:5][S:6]([C:9]1[CH:13]=[CH:12][N:11]([CH3:14])[CH:10]=1)(=[O:8])=[O:7])([CH3:4])[CH3:3].C([Li])CCC.Cl[C:21]([O:23][CH3:24])=[O:22].Cl>[Au].C1COCC1>[CH3:4][C:2]([NH:5][S:6]([C:9]1[CH:13]=[CH:12][N:11]([CH3:14])[C:10]=1[C:21]([O:23][CH3:24])=[O:22])(=[O:8])=[O:7])([CH3:1])[CH3:3] | 1 |
[Cl:1][C:2]1[CH:8]=[CH:7][CH:6]=[CH:5][C:3]=1N.[CH3:9][C:10]([CH:12]=[CH2:13])=O.ClC(Cl)=O.[CH3:18][O:19][C:20]1[CH:21]=[C:22]([NH:32][C:33]([NH2:35])=[S:34])[CH:23]=[CH:24][C:25]=1[N:26]1[CH:30]=[C:29]([CH3:31])[N:28]=[CH:27]1>>[Cl:1][C:2]1[CH:8]=[CH:7][CH:6]=[CH:5][C:3]=1[CH2:9][C:10]1[S:34][C:33]([NH:32][C:22]2[CH:2... | 1 |
Cl.NCC(=O)C1=CC=C(C=C1)[N+](=O)[O-].COC(C(CC(=O)O)(C)C)=O>C1CCCO1.CCN(CC)CC.CN1CCOCC1.C(C(C)C)OC(=O)Cl>CC(C(=O)OC)(CC(=O)NCC(=O)C1=CC=C(C=C1)[N+](=O)[O-])C | 3 |
[C:1]([N:4]1[C:13]2[C:12]3=[N:14][C:15]([CH3:17])=[CH:16][N:11]3[CH:10]=[CH:9][C:8]=2[C@@H:7]([O:18][CH2:19][CH2:20][O:21][CH3:22])[C@H:6]([O:23][C:24](=[O:29])[C:25]([CH3:28])([CH3:27])[CH3:26])[C@H:5]1[C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1)(=[O:3])[CH3:2].C1C(=O)N([Cl:43])C(=O)C1>C(O)C>[C:1]([N:4]1[C:13]2[C:1... | 1 |
ClC=1C=C(C=CC1Cl)C(CCNC(OC(C)(C)C)=O)NC(=O)N1CC=2N=C(N=CC2CC1)NC(C)C>ClCCl.C(=O)(C(F)(F)F)O>NCCC(C1=CC(=C(C=C1)Cl)Cl)NC(=O)N1CC=2N=C(N=CC2CC1)NC(C)C | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.Cl.NCC(=O)C=1N(N=C2C=CC=CC12)C>>CN1N=C2C=CC=CC2=C1C(CNC(OC(C)(C)C)=O)=O | 5 |
CC=1C=C(N)C=C(C1)C1=CN=CS1.ClC1=NC=C(C(=N1)C)F>>FC=1C(=NC(=NC1)NC1=CC(=CC(=C1)C1=CN=CS1)C)C | 5 |
[CH2:1]([O:8][C:9]([N:11]1[CH:15]([C:16](O)=[O:17])[CH2:14][S:13][C@@H:12]1[CH:19]1[CH2:24][CH2:23][CH2:22][N:21]([C:25]([O:27][C:28]([CH3:31])([CH3:30])[CH3:29])=[O:26])[CH2:20]1)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(OC(N1C(C(=O)[NH:48][C:49]2[S:50][CH:51]=[C:52]([C:54]3[CH:59]=[CH:58][C:57]([C:60](=[O:65... | 2 |
CN1C=NC(=C1)N.ClC1=NC=C(C(=N1)NC1CC2C(CN(C2)C(=O)OC(C)(C)C)C1)Cl>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.O1CCOCC1.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>ClC=1C(=NC(=NC1)NC=1N=CN(C1)C)NC1CC2C(CN(C2)C(=O)OC(C)(C)C)C1 | 3 |
COC=1C=C2C(=CC=NC2=CC1OC)OC=1C=C2C=CC=C(C2=CC1)C(=O)Cl.FC1=C(C=C(C=C1)C(F)(F)F)N>>COC=1C=C2C(=CC=NC2=CC1OC)OC=1C=C2C=CC=C(C2=CC1)C(=O)NC1=C(C=CC(=C1)C(F)(F)F)F | 5 |
C(=O)(OC(C)(C)C)N1[C@@H](C(=O)O)CCC1.FC(C=1C(=C(C=C(C1)C(F)(F)F)N)N)(F)F>ClCCl.CCN(CC)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>N1[C@H](CCC1)C1=NC2=C(N1)C=C(C=C2C(F)(F)F)C(F)(F)F | 3 |
COC1=C(C=C2C=CC(=NC2=C1)NCCO)[N+](=O)[O-]>O.CO[H].ClCCl.[Fe].CCO[H].[Cl-].[NH4+]>NC=1C=C2C=CC(=NC2=CC1OC)NCCO | 3 |
[Cl:1][C:2]1[C:7]([O:8][CH3:9])=[CH:6][CH:5]=[C:4]([Cl:10])[C:3]=1[NH:11][C:12](=O)[C:13]1[CH:18]=[C:17]([C:19]2[CH:24]=[CH:23][CH:22]=[C:21]([F:25])[CH:20]=2)[CH:16]=[CH:15][C:14]=1[F:26]>C1COCC1>[Cl:1][C:2]1[C:7]([O:8][CH3:9])=[CH:6][CH:5]=[C:4]([Cl:10])[C:3]=1[NH:11][CH2:12][C:13]1[CH:18]=[C:17]([C:19]2[CH:24]=[CH:2... | 1 |
[CH2:1]([O:8][C:9](=[O:32])[C@@H:10]1[CH2:14][CH2:13][CH2:12][N:11]1[C:15](=[O:31])[C@H:16]([CH2:25][C:26]1[N:27]=[CH:28][S:29][CH:30]=1)[NH:17]C(OC(C)(C)C)=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[ClH:33].C(OCC)C>C(OCC)(=O)C>[ClH:33].[CH2:1]([O:8][C:9](=[O:32])[C@@H:10]1[CH2:14][CH2:13][CH2:12][N:11]1[C:15](=[O:31]... | 1 |
FC1=CC=C(C=N1)N1N=C(C2=CC=C(C(=C12)C)[N+](=O)[O-])C=1C2=CN(N=C2C=CC1)C>>FC1=CC=C(C=N1)N1N=C(C2=CC=C(C(=C12)C)N)C=1C2=CN(N=C2C=CC1)C | 5 |
CC1CCNCC1.ClC1=NC(=CC=C1C(=O)NC=1C=C2CCN(CC2=CC1)C(=O)OC(C)(C)C)C>C1CCCO1>CC1=CC=C(C(=N1)N1CCC(CC1)C)C(=O)NC=1C=C2CCN(CC2=CC1)C(=O)OC(C)(C)C | 3 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5](/[CH:8]=[CH:9]\[C:10]2[CH:15]=[CH:14][C:13]([Br:16])=[CH:12][C:11]=2I)=[C:4](I)[CH:3]=1.[Li].CN(CCN(C)C)C.[CH3:28][Sn:29](Cl)(Cl)[CH3:30]>C(OCC)C.C1COCC1>[Br:1][C:2]1[CH:7]=[CH:6][C:5]2[CH:8]=[CH:9][C:10]3[CH:15]=[CH:14][C:13]([Br:16])=[CH:12][C:11]=3[Sn:29]([CH3:30])([CH3:28])[C:4]=2[CH:... | 2 |
C1(CCCC1)NC1=CC=CC=2N1N=C(C2C2=CC(=NC=C2)F)C2=CC=C(C=C2)F>C1(CCCC1)N>C1(CCCC1)NC1=CC=CC=2N1N=C(C2C2=CC(=NC=C2)NC2CCCC2)C2=CC=C(C=C2)F | 3 |
[C:1]1([CH2:7][C:8](=[O:12])[C:9]([OH:11])=[O:10])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C(N(CC)CC)C.C(O)=O>CC1C=CC(S(N[C@@H]([C@H](N)C2C=CC=CC=2)C2C=CC=CC=2)(=O)=O)=CC=1.C(N(CC)CC)C.CO>[OH:12][C@H:8]([CH2:7][C:1]1[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1)[C:9]([OH:11])=[O:10] | 1 |
O[CH2:2][CH2:3][C:4]1[CH:9]=[CH:8][C:7]([CH2:10][CH2:11][C:12]2[N:13]=[C:14]([NH:17][C:18](=[O:20])[CH3:19])[S:15][CH:16]=2)=[CH:6][CH:5]=1.C(Br)(Br)(Br)[Br:22].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>O1CCCC1>[Br:22][CH2:2][CH2:3][C:4]1[CH:9]=[CH:8][C:7]([CH2:10][CH2:11][C:12]2[N:13]=[C:14]([NH:17][C:18](=[O:20])[CH3:19... | 2 |
Br[C:2]1[CH:7]=[C:6]([C:8]([N:10]2[CH2:14][CH2:13][CH:12]([C:15]3[CH:16]=[N:17][CH:18]=[CH:19][CH:20]=3)[CH2:11]2)=[O:9])[CH:5]=[CH:4][C:3]=1[C:21]1[CH:26]=[C:25]([C:27]([F:30])([F:29])[F:28])[CH:24]=[C:23]([C:31]([F:34])([F:33])[F:32])[CH:22]=1.[CH3:35][O:36][C:37]1[CH:38]=[N:39][CH:40]=[C:41](B2OC(C)(C)C(C)(C)O2)[CH:... | 1 |
NC1=CC=CC=C1.C(C1=CC=CC=C1)N1C(C(=CC(=C1)C=1C(=NOC1C)C)Cl)=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.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>C(C1=CC=CC=C1)N1C(C... | 3 |
C(C1=CC=CC=C1)OC1=CC(=C2C(NC=NC2=C1)=O)OC[C@@H]1N(CCC1)C(=O)OC(C)(C)C>>C(C1=CC=CC=C1)OC1=CC(=C2C(=NC=NC2=C1)Cl)OC[C@@H]1N(CCC1)C(=O)OC(C)(C)C | 5 |
Cl[C:2]1[C:3]2[C:4](=[CH:13][N:14](CC3C=CC(OC)=CC=3)[N:15]=2)[N:5]=[C:6]([C:8]2[N:9]=[CH:10][O:11][CH:12]=2)[N:7]=1.[NH2:25][C:26]1[CH:35]=[C:34]2[C:29]([CH2:30][CH2:31][C:32](=[O:36])[NH:33]2)=[CH:28][CH:27]=1.Cl>CO.O1CCOCC1>[O:11]1[CH:12]=[C:8]([C:6]2[N:7]=[C:2]([NH:25][C:26]3[CH:35]=[C:34]4[C:29]([CH2:30][CH2:31][C:... | 2 |
[CH2:1]([C:4]([CH2:9][OH:10])([CH2:7][OH:8])[CH2:5][OH:6])[CH2:2][CH3:3].[I:11][C:12]1[CH:20]=[CH:19][C:15]([C:16](Cl)=O)=[CH:14][CH:13]=1>>[I:11][C:12]1[CH:20]=[CH:19][C:15]([C:16]23[O:10][CH2:9][C:4]([CH2:1][CH2:2][CH3:3])([CH2:7][O:8]2)[CH2:5][O:6]3)=[CH:14][CH:13]=1 | 1 |
[C:1]1([N:7]2[C:12](=O)C3SC=C(C4C=CC=CC=4)C=3N=C2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[NH2:23][C:24]1[C:28]([C:29]2[CH:34]=[CH:33][C:32]([O:35][CH3:36])=[C:31]([O:37][CH3:38])[CH:30]=2)=[CH:27][S:26][C:25]=1[C:39]([O:41]C)=O.[CH:43](OCC)(OCC)[O:44]CC.ClC1C=CC(N)=CC=1>C(O)(=O)C>[CH3:38][O:37][C:31]1[CH:30]=[C:29]([C:28]2... | 1 |
[CH3:1][O:2][C:3]1[CH:10]=[CH:9][CH:8]=[CH:7][C:4]=1[CH2:5]Cl.[CH2:11]([N:18]1[C:26]2[C:21](=[CH:22][CH:23]=[C:24]([CH2:27][C:28]([OH:30])=[O:29])[CH:25]=2)[CH:20]=[CH:19]1)[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1>>[CH3:1][O:2][C:3]1[CH:10]=[CH:9][CH:8]=[CH:7][C:4]=1[CH2:5][N:18]1[C:26]2[C:21](=[CH:22][CH:23]=[C:... | 1 |
ClCC=1SC=C(N1)C(=O)OC.[N+](=O)([O-])C1=NNN=C1>>[N+](=O)([O-])C1=NN(N=C1)CC=1SC=C(N1)C(=O)OC | 5 |
C(C1=CC=CC=C1)OC(=O)N1C[C@@H](N(CC1)C(=O)OC(C)(C)C)C(=O)OCC>[OH-].[Na+].O1CCOCC1>C(C1=CC=CC=C1)OC(=O)N1C[C@@H](N(CC1)C(=O)OC(C)(C)C)C(=O)O | 3 |
C1(CCC1)O.FC1=C2C(C(NC2=CC=C1[N+](=O)[O-])=O)(C)C>>C1(CCC1)N1C(C(C2=C(C(=CC=C12)[N+](=O)[O-])F)(C)C)=O | 5 |
C([NH:5][S:6]([C:9]1[CH:14]=[CH:13][CH:12]=[C:11]([C:15]2[N:20]=[C:19]([NH:21][C:22]3[CH:26]=[C:25]([CH:27]4[CH2:29][CH2:28]4)[NH:24][N:23]=3)[C:18]([CH2:30][O:31][Si](C(C)(C)C)(C)C)=[CH:17][N:16]=2)[CH:10]=1)(=[O:8])=[O:7])(C)(C)C.B(Cl)(Cl)Cl.C(Cl)Cl.O>C(Cl)Cl>[CH:27]1([C:25]2[NH:24][N:23]=[C:22]([NH:21][C:19]3[C:18](... | 1 |
[F:1][C:2]1[C:3]([C:27]2[CH:32]=[CH:31][C:30]([NH:33][S:34]([CH3:37])(=[O:36])=[O:35])=[CH:29][CH:28]=2)=[C:4]2[C:14]3[C:9](=[CH:10][N:11]=[C:12]([O:15]C)[CH:13]=3)[N:8](S(C3C=CC(C)=CC=3)(=O)=O)[C:5]2=[N:6][CH:7]=1.Cl.C(OCC)(=O)C.C(=O)([O-])[O-].[K+].[K+]>C(O)(=O)C>[F:1][C:2]1[C:3]([C:27]2[CH:32]=[CH:31][C:30]([NH:33][... | 2 |
Br[C:2]1[CH:23]=[C:22]2[C:5]([CH2:6][CH2:7][C@@H:8]3[CH2:13][S:12][C:11]([NH:14][C:15](=[O:21])[O:16][C:17]([CH3:20])([CH3:19])[CH3:18])=[N:10][C@@:9]32[CH3:24])=[CH:4][CH:3]=1.[N-:25]=[N+:26]=[N-:27].[Na+].CN[C@@H]1CCCC[C@H]1NC.[Na].O=C1O[C@H]([C@H](CO)O)C(O)=C1O>C(O)C.O.O.O.O.O.S([O-])([O-])(=O)=O.[Cu+2].O>[N:25]([C:... | 1 |
[CH2:1]([O:3][C:4]([C:6]1[CH:11]=[C:10]([C:12](=[O:28])[CH:13]=[CH:14][C:15]2[CH:20]=[CH:19][C:18]([C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22])=[CH:17][CH:16]=2)[CH:9]=[C:8]([CH3:29])[N:7]=1)=[O:5])[CH3:2].[H][H]>O1CCCC1.[Pd].[O-]S([O-])(=O)=O.[Ba+2]>[CH2:1]([O:3][C:4]([C:6]1[CH:11]=[C:10]([C:12](=[O:28])[C... | 2 |
BrCC(=O)OC(C)(C)C.Cl.C1(CCCC1)NC1=CC(=C2C(NC(=NC2=C1)CSC1CCNCC1)=O)F>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C1(CCCC1)NC1=CC(=C2C(NC(=NC2=C1)CSC1CCN(CC1)CC(=O)OC(C)(C)C)=O)F | 3 |
CC=1[N+](=C(OC1C)C1=CC2=CC=CC=C2C=C1)[O-]>C(Cl)(Cl)(Cl)[H].N.P(=O)(Cl)(Cl)Cl>ClCC=1N=C(OC1C)C1=CC2=CC=CC=C2C=C1 | 3 |
[CH3:1][O:2][C:3](=[O:14])[NH:4][C:5]1[CH:10]=[C:9]([F:11])[C:8]([Cl:12])=[CH:7][C:6]=1I.[C:15]([Si:17]([CH3:20])([CH3:19])[CH3:18])#[CH:16].Cl>C(N(CC)CC)C.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.[Cu]I>[CH3:1][O:2][C:3](=[O:14])[NH:4][C:5]1[CH:10]=[C:9]([F:11])[C:8](... | 1 |
[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[CH:16]=[CH:15][CH:14]=[C:13]2[C:9]=1[CH2:10][C:11](=[O:17])[NH:12]2.[N:18]1([CH2:23][CH2:24][NH:25][C:26]([C:28]2[CH:32]=[C:31]([CH3:33])[NH:30][C:29]=2[CH:34]=O)=[O:27])[CH2:22][CH2:21][CH2:20][CH2:19]1>C(O)C.N1CCCCC1>[N:18]1([CH2:23][CH2:24][NH:25][C:26]([C:28]2[CH:3... | 1 |
[NH2:1][C:2]1[N:6]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)[N:5]=[C:4]([O:13][CH2:14][C@H:15]2[O:20][CH2:19][CH2:18][N:17]([C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22])[CH2:16]2)[C:3]=1[CH3:28].C1(C2C=CC([CH2:38][O:39]C)=CC=2CN)CC1.[CH3:43][O:44][CH2:45][C:46]1[CH:47]=[CH:48][C:49]([O:54][C:55]([F:58])([... | 2 |
CN1CCNCC1.C(C1=CC=CC=C1)ON1C(N(C2=CC(=C(C=C2C1=O)F)F)CC)=O>>C(C1=CC=CC=C1)ON1C(N(C2=CC(=C(C=C2C1=O)F)N1CCN(CC1)C)CC)=O | 5 |
[CH2:1]([N:8]([CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)[C:9]1[CH:14]=[CH:13][C:12](I)=[CH:11][C:10]=1[F:16])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:24][N:25]1[CH2:30][CH2:29][CH2:28][NH:27][C:26]1=[O:31]>>[CH2:1]([N:8]([CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)[C:9]1[CH:14]=[CH:13][C:12... | 2 |
ClC1=CC=C(C(=N1)N(CC)CC1=CN=C(S1)Cl)[N+](=O)[O-]>>C(C)OC1=CC=C(C(=N1)N(CC)CC1=CN=C(S1)Cl)[N+](=O)[O-] | 5 |
FC(C1=CC=C(C=C1)C=1C(=CC=CC1)C(=O)NC1=CC=C2C=C(C=NC2=C1)C(=O)O)(F)F.Cl.N1=C(C=CC=C1)[C@@H](CC)N>>N1=C(C=CC=C1)[C@@H](CC)NC(=O)C=1C=NC2=CC(=CC=C2C1)NC(=O)C=1C(=CC=CC1)C1=CC=C(C=C1)C(F)(F)F | 5 |
[NH2:1][C:2]1[CH:10]=[C:9]2[C:5]([C:6]([CH3:15])([CH3:14])[C:7](=[O:13])[N:8]2[CH2:11][CH3:12])=[CH:4][CH:3]=1.[C:16](OC(=O)C)(=[O:18])[CH3:17]>>[CH2:11]([N:8]1[C:9]2[C:5](=[CH:4][CH:3]=[C:2]([NH:1][C:16](=[O:18])[CH3:17])[CH:10]=2)[C:6]([CH3:14])([CH3:15])[C:7]1=[O:13])[CH3:12] | 1 |
N#CBr.FC1(OC2=C(O1)C=C(C(=C2)N)N)F>CO[H]>Br.FC1(OC=2C(=CC3=C(N=C(N3)N)C2)O1)F | 3 |
C(=O)(OC(C)(C)C)C1[C@@H](C12S(N(C(=NC2(C)C2=C(C=CC(=C2)Br)F)N)C)(=O)=O)C(=O)OC(C)(C)C>C(C)(=O)OCC.O1CCOCC1.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.C(C)(=O)[O-].[K+].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]>C(=O)(OC(C)(C)C... | 3 |
[CH3:1][O:2][C:3]([C:5]1[C:13]2[O:12][C:11]([N:14]3[CH2:19][CH2:18][CH2:17][CH2:16][C@H:15]3[C:20]([OH:22])=O)=[N:10][C:9]=2[CH:8]=[CH:7][CH:6]=1)=[O:4].[CH3:23][C@H:24]1[CH2:29][CH2:28][CH2:27][C@@H:26]([CH3:30])[N:25]1[CH2:31][CH2:32][NH2:33]>>[NH3:10].[CH3:23][C@H:24]1[CH2:29][CH2:28][CH2:27][C@@H:26]([CH3:30])[N:25... | 1 |
ClC1C=CC([O:6][C:7]2[C:16]3[C:11](=[CH:12][C:13]([O:19][CH2:20][CH2:21][CH2:22][N:23]4[CH2:28][CH2:27][N:26]([CH3:29])[CH2:25][CH2:24]4)=[C:14]([O:17][CH3:18])[CH:15]=3)[N:10]=[CH:9][N:8]=2)=C(F)C=1.Cl.C(=O)([O-])O.[Na+]>>[CH3:18][O:17][C:14]1[CH:15]=[C:16]2[C:11](=[CH:12][C:13]=1[O:19][CH2:20][CH2:21][CH2:22][N:23]1[C... | 1 |
COC1=CC=C(N)C=C1.BrC(C(=O)OC)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>COC1=CC=C(C=C1)NC(C(=O)OC)C | 3 |
[CH2:1]([O:5][C:6]1[CH:7]=[C:8]([CH:12]([C:26]([O:28][C:29]([CH3:32])([CH3:31])[CH3:30])=[O:27])[CH2:13][NH:14][CH:15]([CH2:21][O:22]C(=O)C)[C:16]([N:18]([CH3:20])[CH3:19])=[O:17])[CH:9]=[CH:10][CH:11]=1)[CH2:2][CH2:3][CH3:4]>[NH4+].[OH-].CO>[CH2:1]([O:5][C:6]1[CH:7]=[C:8]([CH:12]([C:26]([O:28][C:29]([CH3:30])([CH3:32]... | 1 |
C1C(=O)N([Br:8])C(=O)C1.[CH3:9][O:10][C:11]([C:13]1[CH:17]=[CH:16][N:15]([CH:18]([CH3:20])[CH3:19])[CH:14]=1)=[O:12]>C(Cl)(Cl)(Cl)Cl>[CH3:9][O:10][C:11]([C:13]1[CH:17]=[C:16]([Br:8])[N:15]([CH:18]([CH3:20])[CH3:19])[CH:14]=1)=[O:12] | 1 |
BrC=1C=C(C(=O)OCC)C=CC1.CC1=C(C=CC(=C1)C)B(O)O>>CC1=C(C=CC(=C1)C)C1=CC(=CC=C1)C(=O)OCC | 5 |
C(C)(C)(C)OC(=O)N1CCC(CC1)NC.O1CC(CCC1)=O>>C(C)(C)(C)OC(=O)N1CCC(CC1)N(C1CCOCC1)C | 5 |
N1C(CCC1)=O.C(C)(=O)N1C(N(CC1)C1=C(C=CC(=C1)Cl)C(=O)N1CCN(CC1)C1=NC=C(C=C1C)C)=O>>C(C)(=O)N1C(N(CC1)C1=C(C=CC(=C1)N1C(CCC1)=O)C(=O)N1CCN(CC1)C1=NC=C(C=C1C)C)=O | 5 |
OC1=C(C(=O)O)C=C(C=C1C)I>>OC1=C(C(=O)OC)C=C(C=C1C)I | 5 |
C(C)(=O)C=1N=CNC1C>BrBr.Br>CC=1N=CNC1C(CBr)=O | 3 |
NC(C)C1=CC=C(C(=N1)OC=1C(=C(C=CC1)C[C@@H]1N(CC([C@@H]1NS(=O)(=O)C)(F)F)C(=O)OC(C)(C)C)F)C>C(=O)(C(F)(F)F)O>NC(C)C1=CC=C(C(=N1)OC=1C(=C(C=CC1)C[C@@H]1NCC([C@@H]1NS(=O)(=O)C)(F)F)F)C | 3 |
C(C)(C)(C)OC(=O)N1CC(CC1)=O>>N1CC2(CC1)OC(C1=NC=CC=C12)=O | 5 |
C(C)OC(=O)C=1OC2=C(C1)C=CC(=C2)OCC2=CC=CC=C2>>C(C1=CC=CC=C1)OC1=CC2=C(C=C(O2)CO)C=C1 | 5 |
C([O:8][C:9]1[CH:14]=[CH:13][N:12]([C:15]2[CH:16]=[CH:17][C:18]3[N:22]=[C:21]([CH3:23])[N:20]([CH3:24])[C:19]=3[CH:25]=2)[C:11](=[O:26])[CH:10]=1)C1C=CC=CC=1>[Pd].CO>[CH3:24][N:20]1[C:19]2[CH:25]=[C:15]([N:12]3[CH:13]=[CH:14][C:9]([OH:8])=[CH:10][C:11]3=[O:26])[CH:16]=[CH:17][C:18]=2[N:22]=[C:21]1[CH3:23] | 1 |
[OH:1][C:2]1[CH:3]=[C:4]([CH:11]([CH3:17])[C:12]([O:14][CH2:15][CH3:16])=[O:13])[CH:5]=[CH:6][C:7]=1[N+:8]([O-])=O>[C].[Pd].C1COCC1.CCO>[NH2:8][C:7]1[CH:6]=[CH:5][C:4]([CH:11]([CH3:17])[C:12]([O:14][CH2:15][CH3:16])=[O:13])=[CH:3][C:2]=1[OH:1] | 1 |
[CH3:1][C:2]1[N:3]=[C:4]2[CH:9]=[CH:8][CH:7]=[CH:6][N:5]2[C:10]=1[CH:11]=[CH:12][O:13]CC[Si](C)(C)C.C(=O)(O)[O-].[Na+]>C(#N)C.O>[CH3:1][C:2]1[N:3]=[C:4]2[CH:9]=[CH:8][CH:7]=[CH:6][N:5]2[C:10]=1[CH2:11][CH:12]=[O:13] | 1 |
[F:1][C:2]1[CH:7]=[C:6](I)[CH:5]=[CH:4][C:3]=1[N:9]1[CH:14]=[C:13]([O:15][CH3:16])[C:12](=[O:17])[C:11]([C:18]2[N:22]([C:23]3[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=3)[N:21]=[CH:20][CH:19]=2)=[N:10]1.Cl.[F:30][CH:31]1[CH2:34][NH:33][CH2:32]1.O(C(C)(C)C)[Na].CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3... | 1 |
[Cl:1][C:2]1[CH:10]=[C:9]2[C:5]([CH2:6][C:7](=[O:11])[NH:8]2)=[CH:4][CH:3]=1.[Cl:12][CH2:13][C:14](Cl)=[O:15].[Cl-].[Al+3].[Cl-].[Cl-]>ClCCl>[Cl:12][CH2:13][C:14]([C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][C:2]=1[Cl:1])[NH:8][C:7](=[O:11])[CH2:6]2)=[O:15] | 1 |
C(OC([N:8]1[CH2:11][CH:10]([O:12][Si:13]([C:26]([CH3:29])([CH3:28])[CH3:27])([C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=2)[C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[CH2:9]1)=O)(C)(C)C.Cl.O1CCOCC1>C(Cl)Cl>[C:26]([Si:13]([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)([C:20]1[CH:21]=[CH:22][CH:23]=[CH:24][CH:25]=1... | 2 |
CS(=O)(=O)Cl.NC1=CC=C(C(=O)NC2=C(N=C(S2)NC2=CC=C(C=C2)OC)C(=O)N)C=C1>C1CCCO1.CCN(CC)CC>COC1=CC=C(C=C1)NC=1SC(=C(N1)C(=O)N)NC(C1=CC=C(C=C1)N(S(=O)(=O)C)S(=O)(=O)C)=O | 3 |
FC(S(=O)(=O)OC=1CCN(CC1)C(=O)OC(C)(C)C)(F)F>CS(=O)C.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+]>C(C)(C)(C)OC(=O)N1CCC(=CC1)B1OC(C(O1)(C)C)(C)C | 3 |
[H-].[Al+3].[Li+].[H-].[H-].[H-].[CH3:7][O:8][C:9]1[C:17]2[O:16][C:15]([CH3:19])([CH3:18])[CH2:14][C:13]=2[CH:12]=[C:11]([C:20]([CH3:25])([CH3:24])[C:21]([NH2:23])=O)[CH:10]=1.N1C=CC=CC=1.[C:32](Cl)(=[O:39])[C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=1>O1CCCC1.C(OCC)(=O)C>[CH3:7][O:8][C:9]1[C:17]2[O:16][C:15]([CH3:19]... | 2 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.Cl.OC1CNC1.[C@H](C)(CC)[C@@H]1NCC2=C(NC1=O)C=CC=C2>C1CCCO1.[HH].C(C)(C)N(C(C)C)CC>[C@H](C)(CC)[C@@H]1N(CC2=C(NC1=O)C=CC=C2)C(=O)N2CC(C2)O | 3 |
[C:1]([CH:5]1[CH2:10][CH2:9][CH:8]([NH:11][C:12]([C:14]2[CH:36]=[CH:35][C:17]([O:18][C:19]3[CH:28]=[C:27]4[C:22]([CH:23]([C:29]([O:31]C)=[O:30])[CH2:24][CH2:25][O:26]4)=[CH:21][C:20]=3[C:33]#[N:34])=[CH:16][CH:15]=2)=[O:13])[CH2:7][CH2:6]1)([CH3:4])([CH3:3])[CH3:2].C(C1C=C2C(=CC=1OC1C=CC(C(O)=O)=CC=1)OCCC2C(OC)=O)#N.C(... | 2 |
C[O:2][C:3]1[CH:4]=[C:5]([CH:10]=[C:11]([C:13]2[CH:22]=[CH:21][C:20]3[C:15](=[CH:16][CH:17]=[C:18]([O:23]C)[CH:19]=3)[CH:14]=2)[CH:12]=1)[C:6]([NH:8][CH3:9])=[O:7].B(Br)(Br)Br>>[OH:2][C:3]1[CH:4]=[C:5]([CH:10]=[C:11]([C:13]2[CH:22]=[CH:21][C:20]3[C:15](=[CH:16][CH:17]=[C:18]([OH:23])[CH:19]=3)[CH:14]=2)[CH:12]=1)[C:6](... | 1 |
C1(CC1)C1=NC(=CC(=N1)C(N)=NO)C1=CC=CC=C1>C1CCCO1.C(=O)(C=1NC=CN1)C=1NC=CN1.C1CCC2=NCCCN2CC1>C1(CC1)C1=NC(=CC(=N1)C=1NOC(N1)=O)C1=CC=CC=C1 | 3 |
C([Li])CCC.[CH3:6][N:7]1[C:11]([CH3:12])=[N:10][N:9]=[N:8]1.[CH3:13][C:14]1[C:15]([CH3:26])=[CH:16][C:17]2[NH:22]C(=O)[O:20][C:19](=O)[C:18]=2[CH:25]=1.Cl.[OH-].[Na+]>CCCCCC.O1CCCC1.O>[NH2:22][C:17]1[CH:16]=[C:15]([CH3:26])[C:14]([CH3:13])=[CH:25][C:18]=1[C:19](=[O:20])[CH2:12][C:11]1[N:7]([CH3:6])[N:8]=[N:9][N:10]=1 | 1 |
ClC(=O)OC1=CC=CC=C1.NC=1C(N(C2=NC=CC=C2C1C1=CC(=CC=C1)OC)CCCC)=O.C(C)(C)C1=C(N)C(=CC=C1)C(C)C>>C(CCC)N1C(C(=C(C2=CC=CN=C12)C1=CC(=CC=C1)OC)NC(=O)NC1=C(C=CC=C1C(C)C)C(C)C)=O | 5 |
[Cl:1][CH2:2][C:3](Cl)=[O:4].[C:6]([CH:8]1[CH2:13][CH2:12][NH:11][CH2:10][CH2:9]1)#[N:7].C([O-])([O-])=O.[Na+].[Na+].O>C(Cl)Cl>[Cl:1][CH2:2][C:3]([N:11]1[CH2:12][CH2:13][CH:8]([C:6]#[N:7])[CH2:9][CH2:10]1)=[O:4] | 1 |
[Br-:1].[Br-].[Br-].C([N+](CCCC)(CCCC)CCCC)CCC.C([N+](CCCC)(CCCC)CCCC)CCC.C([N+](CCCC)(CCCC)CCCC)CCC.[CH2:55]([C:57]1[CH:62]=[CH:61][CH:60]=[C:59]([F:63])[C:58]=1[OH:64])[CH3:56]>C(Cl)(Cl)Cl>[Br:1][C:61]1[CH:60]=[C:59]([F:63])[C:58]([OH:64])=[C:57]([CH2:55][CH3:56])[CH:62]=1 | 1 |
NC(CO)CO.ClC=1C2=C(N=C(N1)S(=O)C)N(C(C=C2)=O)C2=C(C=C(C=C2)F)F>>ClC=1C2=C(N=C(N1)NC(CO)CO)N(C(C=C2)=O)C2=C(C=C(C=C2)F)F | 5 |
COC(C1=CN=C(C=C1Cl)Cl)=O>C1CCCO1.CO[H].O[Li].O>ClC1=CC(=C(C=N1)C(=O)O)OC | 3 |
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