smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[CH3:1][C:2]1[NH:16][C:15]2[C:17]3[C:3]=1[CH2:4][C@@H:5]1[C@@H:10]([C:11]=3[CH:12]=[CH:13][CH:14]=2)[CH2:9][C@H:8]([NH2:18])[CH2:7][N:6]1[CH3:19].C(N(CC)CC)C.[CH3:27][C:28]([CH2:34][CH3:35])([CH2:32][CH3:33])[C:29](Cl)=[O:30].O>ClCCl>[CH3:1][C:2]1[NH:16][C:15]2[C:17]3[C:3]=1[CH2:4][C@@H:5]1[C@@H:10]([C:11]=3[CH:12]=[CH... | 1 |
[S:1]1[CH:5]=[C:4]([C:6]([F:10])([F:9])[CH2:7][NH2:8])[C:3]2[CH:11]=[CH:12][CH:13]=[CH:14][C:2]1=2.[S:15](N)([NH2:18])(=[O:17])=[O:16]>O1CCOCC1>[S:1]1[CH:5]=[C:4]([C:6]([F:9])([F:10])[CH2:7][NH:8][S:15]([NH2:18])(=[O:17])=[O:16])[C:3]2[CH:11]=[CH:12][CH:13]=[CH:14][C:2]1=2 | 2 |
[C:1]([C:5]1[CH:6]=[N:7][C:8]2[C:13]([C:14]=1Cl)=[CH:12][CH:11]=[CH:10][C:9]=2[O:16][CH2:17][CH2:18][CH2:19][S:20][CH3:21])(=[O:4])[CH2:2][CH3:3].[NH2:22][C:23]1[C:24]([CH3:29])=[CH:25][CH:26]=[CH:27][CH:28]=1>C(#N)C>[C:1]([C:5]1[CH:6]=[N:7][C:8]2[C:13]([C:14]=1[NH:22][C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=1[CH3:2... | 1 |
ClC=1C=CC(=C(C1)O)C=1OC=CN1>>ClC=1C=CC(=C(C1)[O-])C=1OC=CN1.[K+] | 5 |
C(CCO)O.COC=1C=C2C=CC(=CC2=CC1)B(O)O>C(C)OCC>OC1=CC=C(C=C1)C(=O)C1=C(C=CC(=C1)OC)C1=CC2=CC=C(C=C2C=C1)OC | 3 |
CS(=O)(=O)C1=CC=C(C=C1)B(O)O.C1(=CC=CC=C1)S(=O)(=O)N1C(=CC=2C1=NC=C(C2)F)C(=CC2CCOCC2)OS(=O)(=O)C2=CC=C(C=C2)C>>C1(=CC=CC=C1)S(=O)(=O)N1C(=CC=2C1=NC=C(C2)F)C(=CC2CCOCC2)C2=CC=C(C=C2)S(=O)(=O)C | 5 |
[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([N:7]2[CH2:11][CH2:10][C:9]([NH2:12])=[N:8]2)[CH:2]=1>[O-2].[Mn+4].[O-2].C(#N)C>[NH2:12][C:9]1[CH:10]=[CH:11][N:7]([C:3]2[CH:2]=[N:1][CH:6]=[CH:5][CH:4]=2)[N:8]=1 | 1 |
ClC1=C(C=CC(=C1)Cl)C1(CCC1)C#N>O(O[H])[H].O.CO[H].[OH-].[Na+].[N+](CCCC)(CCCC)(CCCC)CCCC.[Br-]>ClC1=C(C=CC(=C1)Cl)C1(CCC1)C(=O)N | 3 |
[C:1]([C:4]1[CH:13]=[C:12]2[C:7]([CH:8]=[C:9]([NH:14][C:15](=[O:29])[C:16]3[CH:21]=[CH:20][C:19](/[CH:22]=[CH:23]/[C:24]([F:27])([F:26])[F:25])=[CH:18][C:17]=3[CH3:28])[CH:10]=[N:11]2)=[N:6][CH:5]=1)(=[O:3])[CH3:2].[Li][CH3:31]>C1COCC1>[OH:3][C:1]([C:4]1[CH:13]=[C:12]2[C:7]([CH:8]=[C:9]([NH:14][C:15](=[O:29])[C:16]3[CH... | 2 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:7]=[CH:8][C:9]=1[C:10]1[O:14][CH:13]=[N:12][CH:11]=1)[NH2:6].[O:15]1[CH:19]=[CH:18][C:17]([CH2:20][CH2:21][CH:22]=O)=[CH:16]1>>[O:15]1[CH:19]=[CH:18][C:17]([CH2:20][CH:21]=[CH:22][NH:6][C:5]2[CH:7]=[CH:8][C:9]([C:10]3[O:14][CH:13]=[N:12][CH:11]=3)=[C:3]([O:2][CH3:1])[CH:4]=2)=[CH:16]1 | 2 |
[C:1]1([NH2:15])[N:2]=[C:3]([NH2:14])[N:4]=[C:5]2[C:10]=1[C:9]1[CH:11]=[CH:12][NH:13][C:8]=1[CH:7]=[CH:6]2.[H-].[Na+].[CH3:18][C:19]1[CH:24]=[CH:23][C:22]([CH3:25])=[CH:21][C:20]=1[S:26](Cl)(=[O:28])=[O:27]>CN(C)C=O>[CH3:18][C:19]1[CH:24]=[CH:23][C:22]([CH3:25])=[CH:21][C:20]=1[S:26]([N:13]1[C:8]2[CH:7]=[CH:6][C:5]3[C:... | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.BrC=1C=C2C=NN=C(C2=CC1)N>CC#N.C1(=CC=NC=C1)N(C)C>BrC=1C=C2C=NN=C(C2=CC1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C | 3 |
[Cl-].[NH4+].[Cl:3][C:4]1[CH:39]=[CH:38][CH:37]=[CH:36][C:5]=1[C:6]([C:8]1[CH:12]=[C:11]([CH2:13][CH3:14])[S:10][C:9]=1[N:15]1[C:19]([CH3:20])=[N:18][N:17]=[C:16]1[CH2:21][NH:22][C:23](=[O:35])/[CH:24]=[CH:25]/[C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][C:27]=1[N+:32]([O-])=O)=[O:7]>C(O)C.O.[Fe]>[Cl:3][C:4]1[CH:39]=[CH:38][C... | 1 |
OC1CCNCC1.BrCC=1C(=CC=CC1)C#N>ClCCl.C(C)(C)N(C(C)C)CC>OC1CCN(CC1)CC1=C(C#N)C=CC=C1 | 3 |
C(C)(C)(C)OC(=O)N1CCC(CC1)O>c1ccncc1.CCN(CC)CC.C1(=CC=C(C=C1)S(=O)(=O)Cl)C>CC1=CC=C(C=C1)S(=O)(=O)OC1CCN(CC1)C(=O)OC(C)(C)C | 3 |
N(N)C=1C(=NC=C(N1)C)C>O.[Ni]>NC1=NC(=CN=C1C)C | 3 |
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]([O:11][CH3:12])=[O:10])=[CH:4][CH:3]=1.C(Cl)(Cl)(Cl)Cl.CCN(C(C)C)C(C)C.[P:27]([O-:44])([O:36][CH2:37][C:38]1[CH:43]=[CH:42][CH:41]=[CH:40][CH:39]=1)[O:28][CH2:29][C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1>C(#N)C.CN(C1C=CN=CC=1)C>[CH2:29]([O:28][P:27]([O:1][C:2]1[CH:3]=[CH... | 1 |
N1(N=CC2=CC=CC=C12)C=1C=C(C=CC1)O.C(C)(C)(C)C1=CC(=NC=C1)N1C2=CC=CC=C2C=2C=CC(=CC12)Br>[Cu]I.C1=CC=NC(=C1)C(=O)O[H].P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>N1(N=CC2=CC=CC=C12)C=1C=C(OC2=CC=3N(C4=CC=CC=C4C3C=C2)C2=NC=CC(=C2)C(C)(C)C)C=CC1 | 3 |
ClC1=CC=CC(=N1)COC=1C=C(C=C2C=C(NC12)C(=O)OCC)OC1=CC=C(C=C1)S(=O)(=O)C>C1CCCO1.CCO[H].[OH-].[Na+]>ClC1=CC=CC(=N1)COC=1C=C(C=C2C=C(NC12)C(=O)O)OC1=CC=C(C=C1)S(=O)(=O)C | 3 |
ClC1=C(C=CC=C1)C1=C(N=C(O1)I)C(=O)OC.CC=1C(=CC(=NC1)NC(C)=O)[Sn](C)(C)C>[Cu]I.O1CCOCC1.[Cl-].[Li+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(C)(=O)NC1=NC=C(C(=C1)C=1OC(=C(N1)C(=O)OC)C1=C(C=CC=C1)Cl)C | 3 |
FC(C(=O)OCC)(C(C1=CC=C(C=C1)[N+](=O)[O-])OS(=O)(=O)C1=CC=C(C=C1)C)F>>NC1=CC=C(C=C1)CC(C(=O)OCC)(F)F | 5 |
CC1=C(C=C(C=C1)NC(=O)NC=1N=C(N(C1)C)C(=O)O)F.COC1=CC=C(C=N1)C(C)N>>FC=1C=C(C=CC1C)NC(=O)NC=1N=C(N(C1)C)C(=O)NC(C)C=1C=NC(=CC1)OC | 5 |
CC(CCC(=O)OC)(C)[N+](=O)[O-]>[Na+].[BH4-].CCO[H].[HH]>CC(CCCO)(C)[N+](=O)[O-] | 3 |
Cl.C(C)N(CCCl)CC.C(C)OC(=O)C=1NC(=C2C=C(C=CC12)Cl)C1=CC=CC=C1>N(C)(C)C=O.CCO[H].[Na]>Cl.C(C)OC(=O)C=1N(C(=C2C=C(C=CC12)Cl)C1=CC=CC=C1)CCN(CC)CC | 3 |
BrCC=1C=C(C=CC1)C=1OC2=C(N1)C=CC=C2C(=O)OC>CCO[H].CNC>CN(C)CC=1C=C(C=CC1)C=1OC2=C(N1)C=CC=C2C(=O)OC | 3 |
S(=O)(=O)(OC)OC.ClC=1C=C(C=CC1)N(C(=O)C1=C(N=CS1)C)CC1=CC(NC2=C(C=CC=C12)F)=O>ClCCl.[H-].[Na+]>ClC=1C=C(C=CC1)N(C(=O)C1=C(N=CS1)C)CC1=CC(N(C2=C(C=CC=C12)F)C)=O | 3 |
[OH-].[Na+].[CH3:3][N:4]([CH3:25])[C@H:5]1[CH2:9][CH2:8][N:7]([C:10](=[O:24])[CH2:11][CH2:12][C:13]2[N:14]([CH2:18][C:19]([O:21]CC)=[O:20])[CH:15]=[CH:16][N:17]=2)[CH2:6]1.[ClH:26]>>[ClH:26].[CH3:25][N:4]([CH3:3])[C@H:5]1[CH2:9][CH2:8][N:7]([C:10](=[O:24])[CH2:11][CH2:12][C:13]2[N:14]([CH2:18][C:19]([OH:21])=[O:20])[CH... | 2 |
CS(=O)(=O)Cl.ClC1=C(C=CC=C1Cl)S(=O)(=O)N(COCC[Si](C)(C)C)C1=NC=C(N=C1OC)SCC(C=1OC=CN1)O>>ClC1=C(C=CC=C1Cl)S(=O)(=O)N(COCC[Si](C)(C)C)C1=NC=C(N=C1OC)SCC(C=1OC=CN1)Cl | 5 |
C(C)(C)(C)[Si](OC1=CC=C2C(=CC(OC2=C1)=O)CCO[Si](C)(C)C(C)(C)C)(C)C>>C(C)(C)(C)[Si](OC1=CC=C2C(=CC(OC2=C1)O)CCO[Si](C)(C)C(C)(C)C)(C)C | 5 |
CC=1C=C(C=CC1C)C(C)=O>ClCCl.[Br-].[Br-].[Br-].C1(=CC=CC=C1)[N+](C)(C)C.C1(=CC=CC=C1)[N+](C)(C)C.C1(=CC=CC=C1)[N+](C)(C)C>BrCC(=O)C1=CC(=C(C=C1)C)C | 3 |
[F:1][CH:2]([F:12])[C:3]1[C:7]([C:8](Cl)=[O:9])=[CH:6][N:5]([CH3:11])[N:4]=1.[Cl:13][C:14]1[CH:19]=[C:18]([Cl:20])[CH:17]=[CH:16][C:15]=1[CH2:21][CH:22]([NH2:24])[CH3:23].C(N(CC)CC)C>ClCCl>[Cl:13][C:14]1[CH:19]=[C:18]([Cl:20])[CH:17]=[CH:16][C:15]=1[CH2:21][CH:22]([NH:24][C:8]([C:7]1[C:3]([CH:2]([F:12])[F:1])=[N:4][N:5... | 2 |
[O:1]1CCO[CH:2]1[C:6]1[CH:11]=[CH:10][CH:9]=[C:8]([O:12][CH2:13][CH3:14])[C:7]=1[B:15]([O:20]C(C)C)[O:16]C(C)C.Cl.[OH-].[Na+]>C1COCC1>[CH2:13]([O:12][C:8]1[CH:9]=[CH:10][CH:11]=[C:6]([CH:2]=[O:1])[C:7]=1[B:15]([OH:20])[OH:16])[CH3:14] | 1 |
N1CC(CCC1)CNS(=O)(=O)C.FC1=NC=CC(=C1)C1=CN=C2N1N=C(C=C2)C>C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O>CC=1C=CC=2N(N1)C(=CN2)C2=CC(=NC=C2)N2CC(CCC2)CNS(=O)(=O)C | 3 |
C([Li])CCC.[CH2:6]([C:8]([C:20]1[CH:25]=[CH:24][C:23]([OH:26])=[C:22]([CH3:27])[CH:21]=1)([C:11]1[CH:16]=[CH:15][C:14]([C:17]#[CH:18])=[C:13]([CH3:19])[CH:12]=1)[CH2:9][CH3:10])[CH3:7].[O:28]1[CH2:33][CH2:32][C:31](=[O:34])[CH2:30][CH2:29]1.[Cl-].[NH4+]>O1CCCC1>[CH2:6]([C:8]([C:11]1[CH:16]=[CH:15][C:14]([C:17]#[C:18][C... | 1 |
COCCC(=O)Cl.NC=1C=NC2=CC=CC=C2C1NCCCCNC(OC(C)(C)C)=O>c1ccncc1>COCCC=1N(C2=C(C=NC=3C=CC=CC23)N1)CCCCNC(OC(C)(C)C)=O | 3 |
C(C)OC([C@H]1N(CCC1)C(C1=C(C(=CC(=C1)OC)OCCCCCOC1=CC=C(C=C1)C1=NC2=C(N1)C=C(C=C2)N2CCN(CC2)C)[N+](=O)[O-])=O)SCC>CO[H].C(O)([O-])=O.[Na+].O.O.[Sn](Cl)Cl>C(C)OC([C@H]1N(CCC1)C(C1=C(C(=CC(=C1)OC)OCCCCCOC1=CC=C(C=C1)C1=NC2=C(N1)C=C(C=C2)N2CCN(CC2)CC)N)=O)SCC | 3 |
ClC1=NC=C(C(=N1)Cl)CC>>ClC1=NC=C(C(=N1)N(C)C)CC | 5 |
C(C1=CC=C(C=C1)OC)(=O)Cl.BrCCOC1=CC=CC=C1>>COC1=CC=C(C(=O)C2=CC=C(C=C2)OCCBr)C=C1 | 5 |
BrCC(=O)Cl.C(C)(C)(C)NC(=O)C1=C(C2=C(N=C(N=C2C2=CC(=CC=C2)N)C2=CC=CC=C2)S1)N>ClCCl.C(C)(C)N(C(C)C)CC>C(C)(C)(C)NC(=O)C1=C(C2=C(N=C(N=C2C2=CC(=CC=C2)NC(CCl)=O)C2=CC=CC=C2)S1)N | 3 |
C1(CCCC1)NC1=CC(=C(C=N1)C1=C(N=C(S1)C(=O)OCC)C(=O)N1[C@H](CCC1)C)C(F)F>CC(C)(C)[O-].[K+].O.C1CCCO1>C1(CCCC1)NC1=CC(=C(C=N1)C1=C(N=C(S1)C(=O)O)C(=O)N1[C@H](CCC1)C)C(F)F.[K] | 3 |
C(C1=CC(C=O)=CC=C1)=O>[Na+].[BH4-].CCO[H].C(C)(=O)[O-].[NH4+]>OCC=1C=C(C=O)C=CC1 | 3 |
C(C)(C)(C)OC(NC(C(C)C)C(=O)N1C(CCC1)CC1=C2N(C=3C=C(C=CC13)F)CCN1C2=C(C2=CC=C(C=C12)F)CC1N(CCC1)C(C(C(C)C)NC(=O)OC(C)(C)C)=O)=O>ClCCl.C(=O)(C(F)(F)F)O>NC(C(=O)N1C(CCC1)CC1=C2N(C=3C=C(C=CC13)F)CCN1C2=C(C2=CC=C(C=C12)F)CC1N(CCC1)C(C(C(C)C)N)=O)C(C)C | 3 |
FC1=CC=C(CN2[C@@H](C(N[C@H](C2=O)C)=O)CO)C=C1>>FC1=CC=C(CN2[C@H](CN[C@H](C2)C)CO)C=C1 | 5 |
BrCC(=O)OC(C)(C)C.FC1=CC=C(C=C1)C=1N=C(SC1)O>>C(C)(C)(C)OC(COC=1SC=C(N1)C1=CC=C(C=C1)F)=O | 5 |
COC=1C=C(C=CC1OC)N=C=O.NC=1C=CC(=C(C(=O)OC)C1)OC(C1=CC=C(C=C1)F)C1=C(C=CC=C1)F>C1CCCO1>COC=1C=C(C=CC1OC)NC(=O)NC=1C=CC(=C(C(=O)OC)C1)OC(C1=CC=C(C=C1)F)C1=C(C=CC=C1)F | 3 |
C1(CC1)CN1N=C(C(=C1)C(=O)Cl)C(F)F>C1(=CC=NC=C1)N(C)C.ClCCl.c1ccncc1>C1(CC1)CN1N=C(C(=C1)C(=O)NC1=NC(=CC=C1)C1=NN=CN1C(C)C)C(F)F | 3 |
BrCCCCBr.ClC1=NSC=2C1=NC(=CC2CC#N)N2[C@@H](COCC2)C>[OH-].[K+].[Br-].C(CCC)[N+](CCCC)(CCCC)CCCC.CC1OCCC1>ClC1=NSC=2C1=NC(=CC2C2(CCCC2)C#N)N2[C@@H](COCC2)C | 3 |
NCC=1C=C(C=CC1)C1C(C(N1C1=CC=C(C=C1)F)=O)CCC(O)C1=CC=C(C=C1)F.OC(C(COCCOCCNC(=O)COCCOCCOCC(=O)O)=O)C(C(C(CO)O)O)O>N(C)(C)C=O.OC1=CC=CC=2NN=NC21.C(C)(C)N=C=NC(C)C>FC1=CC=C(C=C1)N1C(C(C1=O)CCC(O)C1=CC=C(C=C1)F)C=1C=C(CNC(COCCOCCOCC(NCCOCCOCC(C(C(C(C(CO)O)O)O)O)=O)=O)=O)C=CC1 | 3 |
COC(C1=CC(=CC=C1)NC1=C(N=C(S1)C)C(NC1=CC(=CC=C1)Cl)=O)=O>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>ClC=1C=C(C=CC1)NC(=O)C=1N=C(SC1NC1=CC(=CC=C1)CO)C | 3 |
[H-].[Na+].NC1C(C2(OC)C=CC=[C:12]([C:16]([C:18]3C[C:20]([O:31]C)([C:24]4[C:25]([NH2:30])=[N:26][CH:27]=[CH:28][CH:29]=4)[CH:21]=[CH:22][CH:23]=3)=[O:17])C2)=CC=CN=1.[CH2:35](I)[CH2:36][CH2:37][CH3:38].O.O1CCC[CH2:42]1>>[CH2:35]([NH:30][C:25]1[C:24]([C:20](=[O:31])[C:21]2[CH:22]=[CH:23][CH:18]=[C:16]([O:17][CH3:42])[CH:... | 1 |
C[O:2][C:3]([CH2:5][CH2:6][C:7]1[CH:8]=[CH:9][C:10]2[CH:11]3[CH2:20][CH2:19][CH2:18][CH:12]3[C:13](=[O:17])[NH:14][C:15]=2[CH:16]=1)=[O:4].[OH-].[Na+].S(=O)(=O)(O)O>C1COCC1.CO>[C:3]([CH2:5][CH2:6][C:7]1[CH:8]=[CH:9][C:10]2[CH:11]3[CH2:20][CH2:19][CH2:18][CH:12]3[C:13](=[O:17])[NH:14][C:15]=2[CH:16]=1)([OH:4])=[O:2] | 1 |
C(C)I.COC1=CC=C2C(=C(NC2=C1)C)C#N>>C(C)N1C(=C(C2=CC=C(C=C12)OC)C#N)C | 5 |
C[O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][CH:12]=1)[N:9]=[CH:8][N:7]([C:13]1[CH:14]=[C:15]([CH:19]=[CH:20][C:21]=1[CH3:22])[C:16]([OH:18])=[O:17])[C:6]2=[O:23].[Li+].[I-]>N1C(C)=CC(C)=CC=1C.C(OCC)(=O)C>[OH:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][CH:12]=1)[N:9]=[CH:8][N:7]([C:13]1[CH:14]=[C:15]([CH:19]=[CH:20][C:21]=1[CH3:2... | 1 |
[CH2:1]([O:3][CH2:4][C:5]1[N:6]([NH:18][CH:19]([CH3:21])[CH3:20])[C:7]2[C:16]3[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=3[N:10]=[CH:9][C:8]=2[N:17]=1)[CH3:2].C1C=C(Cl)C=C(C(OO)=[O:30])C=1>C(Cl)Cl>[CH2:1]([O:3][CH2:4][C:5]1[N:6]([NH:18][CH:19]([CH3:20])[CH3:21])[C:7]2[C:16]3[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=3[N+:10]([O-:3... | 1 |
[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([NH2:7])[CH:2]=1.[Br:8][C:9]1[CH:10]=[CH:11][C:12]([O:18][CH2:19][C:20]2[CH:25]=[CH:24][C:23]([F:26])=[CH:22][CH:21]=2)=[C:13]([CH:17]=1)[C:14](O)=[O:15].C(Cl)CCl.C1C=CC2N(O)N=NC=2C=1>CN(C=O)C.O>[Br:8][C:9]1[CH:10]=[CH:11][C:12]([O:18][CH2:19][C:20]2[CH:25]=[CH:24][C:23]([F:26])=[CH:22][... | 1 |
[CH:1]1[C:14]2[CH:13]([S:15][CH2:16][C@@H:17]([C:19]([OH:21])=[O:20])[NH2:18])[C:12]3[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=3)[O:6][C:5]=2[CH:4]=[CH:3][CH:2]=1.O.C(NCC)C.[C:28](Cl)([C:41]1[CH:46]=[CH:45][CH:44]=[CH:43][CH:42]=1)([C:35]1[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=1)[C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1>C... | 1 |
C(C1=CC=CC=C1)OC(=O)N1CCN(CC1)C=1C=NC(=C(C1)C=1N(C2=CC=C(C=C2C1CC(CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)(C)C)Br)CC(F)(F)F)[C@H](C)OC>O.C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>C(C1=CC=CC=C1)OC(=O)N1CCN(CC1)C=1C=NC(=C(C1)C=1N(C2=CC=C(C=C2C1CC(CO)(C)C)Br)CC(F)(F)F)[C@H](C)OC | 3 |
C(#N)C1=CC=C(C=C1)NC(=O)C1C(C2(C(N1)CC(C)(C)C)C(NC1=C(C(=CC=C12)Cl)F)=O)C1=C(C(=CC=C1)Cl)F>O(O[H])[H].[OH-].[Na+].CS(=O)C>C(N)(=O)C1=CC=C(C=C1)NC(=O)C1C(C2(C(N1)CC(C)(C)C)C(NC1=C(C(=CC=C12)Cl)F)=O)C1=C(C(=CC=C1)Cl)F | 3 |
CS(=O)(=O)Cl.C1(=CC=CC=C1)[C@@H]1OCC[C@@H](C1)O>ClCCl.C(C)(C)N(C(C)C)CC>CS(=O)(=O)O[C@@H]1C[C@@H](OCC1)C1=CC=CC=C1 | 3 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([OH:14])[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C1OCCOCCOCCOCCOCCOC1.CC(C)([O-])C.[K+].Br[CH2:40][C:41]1[C:42]([C:49]2[C:54]([Cl:55])=[CH:53][CH:52]=[CH:51][C:50]=2[Cl:56])=[N:43][O:44][C:45]=1[CH:46]1[CH2:48][CH2:47]1>C1COCC1.O>[C:1]([O:5][C:6]([N:8]1[CH2:13][CH... | 1 |
C(CCCCCCCCC)C1=CC=C(C(=O)O)C=C1.C(#N)[C@H](C)NC(OC(C)(C)C)=O>>C(#N)[C@H](C)NC(C1=CC=C(C=C1)CCCCCCCCCC)=O | 3 |
C(C1=CC=CC=C1)Br.ClC=1C=CC=2N(C(C3=C(N(C2N1)CC)N=CC(=C3)O)=O)C>C1CCCO1.[H-].[Na+]>ClC=1C=CC=2N(C(C3=C(N(C2N1)CC)N=CC(=C3)OCC3=CC=CC=C3)=O)C | 3 |
C(#N)C(C)(C)NC(=O)C1=C(C2=CC=CC=C2C=C1)OCC=1C=NC(=CC1)C(F)(F)F>>ONC(=N)C(C)(C)NC(=O)C1=C(C2=CC=CC=C2C=C1)OCC=1C=NC(=CC1)C(F)(F)F | 5 |
[CH3:1][C:2]([Si:5](Cl)([CH3:7])[CH3:6])([CH3:4])[CH3:3].[OH:9][CH:10]([C:13]1[N:14]([C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23])[C:15]2[C:20]([CH:21]=1)=[CH:19][CH:18]=[CH:17][CH:16]=2)[CH2:11][OH:12].N1C=CN=C1>ClCCl>[Si:5]([O:12][CH2:11][CH:10]([C:13]1[N:14]([C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26]... | 1 |
[Cl:1][C:2]1[N:7]=[C:6]2[N:8]([CH2:11][O:12][CH2:13][CH2:14][Si:15]([CH3:18])([CH3:17])[CH3:16])[CH:9]=[CH:10][C:5]2=[C:4]([CH:19]([C:24]2[CH:29]=[CH:28][C:27]([N+:30]([O-:32])=[O:31])=[CH:26][C:25]=2[F:33])C(OC)=O)[CH:3]=1.[OH-].[Li+]>CO.O>[Cl:1][C:2]1[N:7]=[C:6]2[N:8]([CH2:11][O:12][CH2:13][CH2:14][Si:15]([CH3:17])([... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:12](=[O:13])[CH2:11][CH:10](C(O)=O)[CH2:9]2)=[CH:4][CH:3]=1.[F:17][C:18]([F:32])([F:31])[C:19]1[CH:20]=[C:21]([CH:24]=[C:25]([C:27]([F:30])([F:29])[F:28])[CH:26]=1)[CH2:22][OH:23].C([N:35]([CH2:38]C)CC)C.C1(P(N=[N+]=[N-])(C2C=CC=CC=2)=[O:47])C=CC=CC=1>C1(C)C=CC=CC=1>[Cl:1][C:2]1[... | 2 |
BrC1=CC=C(C=C1)C(C#N)C>>BrC1=CC=C(C=C1)C(C#N)(CO)C | 5 |
N[C:2]1[C:11]2[C:6](=[C:7]([C:12]#[N:13])[CH:8]=[CH:9][CH:10]=2)[C:5]([S:14][C:15]#[N:16])=[CH:4][CH:3]=1.NC1C2C(=C([N+]([O-])=O)C=CC=2)C(SC#N)=CC=1>O>[C:12]([C:7]1[C:6]2[C:11](=[CH:2][CH:3]=[CH:4][C:5]=2[S:14][C:15]#[N:16])[CH:10]=[CH:9][CH:8]=1)#[N:13] | 1 |
C(C)OC(=O)N1CCN2C(C(C1)N)=NC(=CC2=O)C2=NC=NC=C2>>C(C)OC(=O)N1CCN2C(C(C1)NC(=O)C1=NC=CC=C1)=NC(=CC2=O)C2=NC=NC=C2 | 5 |
C(=C)(C)C=1C=CC(=NC1)N>CCO[H].[HH].[Pd]>C(C)(C)C=1C=CC(=NC1)N | 3 |
C(O[C:4]([C:6]1[CH:7]=[N:8][C:9]2[C:14]([C:15]=1[NH:16][CH:17]1[CH2:21][CH2:20][CH2:19][CH2:18]1)=[CH:13][CH:12]=[CH:11][C:10]=2[O:22][CH3:23])=[O:5])C.[N:24]([C:27]1[CH:31]=[CH:30][S:29][CH:28]=1)=[C:25]=[O:26]>>[CH:17]1([N:16]2[C:15]3[C:14]4[CH:13]=[CH:12][CH:11]=[C:10]([O:22][CH3:23])[C:9]=4[N:8]=[CH:7][C:6]=3[C:4](... | 1 |
[N-]=[N+]=C.ClC1=CC=C(C(=O)O)C=C1>C(C)OCC>ClC1=CC=C(C(=O)OC)C=C1 | 3 |
N1NC(C=C1)=O.CS(=O)(=O)OCC(COS(=O)(=O)C)CC>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)C1CN2C(OC1)=CC=N2 | 3 |
Cl[C:2]1[CH:7]=[N:6][CH:5]=[C:4]([Cl:8])[N:3]=1.[N:9]1[CH:14]=[CH:13][CH:12]=[C:11]([CH2:15][NH2:16])[CH:10]=1>C1(C)C(C)=CC=CC=1>[Cl:8][C:4]1[N:3]=[C:2]([NH:16][CH2:15][C:11]2[CH:10]=[N:9][CH:14]=[CH:13][CH:12]=2)[CH:7]=[N:6][CH:5]=1 | 1 |
[CH3:1][C:2]1([CH3:22])[CH2:7][C:6]([CH3:9])([CH3:8])[CH2:5][CH:4]([C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=2[N:16]2[CH2:21][CH2:20][NH:19][CH2:18][CH2:17]2)[CH2:3]1.[CH2:23](Br)[C:24]#[CH:25].C(=O)([O-])[O-].[K+].[K+].C(=O)([O-])O.[Na+]>C(OCC)(=O)C.ClCCl.CN(C)C=O>[CH2:25]([N:19]1[CH2:18][CH2:17][N:16]([C:11]2[CH:12... | 1 |
[ClH:1].C(OCC)(=O)C.[CH2:8]([N:15]1[CH2:20][CH2:19][N:18]([C:21]([O:23][CH2:24][CH:25]2[CH:30]([C:31]([NH:33][CH2:34][CH2:35][CH2:36][CH2:37][CH2:38][CH2:39][CH2:40][CH2:41][CH2:42][CH2:43][CH2:44][CH2:45][CH2:46][CH2:47][CH2:48][CH2:49][CH2:50][CH3:51])=[O:32])[CH2:29][CH:28]=[CH:27][CH2:26]2)=[O:22])[CH2:17][CH2:16]1... | 1 |
CC(C)([O-])C.[K+].[CH3:7][O:8][C:9]1[N:14]=[C:13]([CH3:15])[N:12]=[C:11]([NH:16][C:17]([NH:19][S:20]([C:23]2[CH:32]=[CH:31][CH:30]=[CH:29][C:24]=2[C:25]([O:27]C)=[O:26])(=[O:22])=[O:21])=[O:18])[N:10]=1.O>CS(C)=O>[CH3:7][O:8][C:9]1[N:14]=[C:13]([CH3:15])[N:12]=[C:11]([NH:16][C:17]([NH:19][S:20]([C:23]2[CH:32]=[CH:31][C... | 1 |
[OH:1][C:2]1[C:3]([CH2:21][OH:22])=[C:4]([CH:18]=[CH:19][CH:20]=1)[CH2:5][CH2:6][N:7]1[CH2:12][CH2:11][CH:10]([C:13]([O:15][CH2:16][CH3:17])=[O:14])[CH2:9][CH2:8]1>C1COCC1.O=[Mn]=O>[CH:21]([C:3]1[C:2]([OH:1])=[CH:20][CH:19]=[CH:18][C:4]=1[CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH:10]([C:13]([O:15][CH2:16][CH3:17])=[O:14])[C... | 1 |
C(O)(=O)[C@H](C1C=CC=CC=1)O.C(O)(=O)C.[CH2:16]([O:23][CH2:24][CH2:25][CH:26]([NH2:28])[CH3:27])[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1>C(O)(C)C>[CH2:16]([O:23][CH2:24][CH2:25][C@H:26]([NH2:28])[CH3:27])[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1 | 2 |
B(Br)(Br)Br.C[O:6][C:7]1[CH:8]=[C:9]([CH:15]=[CH:16][C:17]2[O:21][N:20]=[C:19]([C:22]3[CH:23]=[N:24][CH:25]=[CH:26][CH:27]=3)[N:18]=2)[CH:10]=[CH:11][C:12]=1[O:13]C>ClCCl>[N:24]1[CH:25]=[CH:26][CH:27]=[C:22]([C:19]2[N:18]=[C:17]([CH:16]=[CH:15][C:9]3[CH:8]=[C:7]([OH:6])[C:12]([OH:13])=[CH:11][CH:10]=3)[O:21][N:20]=2)[C... | 1 |
ICCC.N1N=CC2=C(C=CC=C12)CCCNC1=NC(=C(C(=N1)C)C(=O)N[C@H](C(=O)O)CNC(=O)C=1SC=CC1)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(CC)OC([C@H](CNC(=O)C=1SC=CC1)NC(=O)C=1C(=NC(=NC1C)NCCCC1=C2C=NNC2=CC=C1)C)=O | 3 |
S(Cl)([Cl:3])=O.O[C:6]1([C:14]2[CH:19]=[CH:18][N:17]=[CH:16][CH:15]=2)[CH:11]2[CH2:12][CH2:13][N:8]([CH2:9][CH2:10]2)[CH2:7]1>>[ClH:3].[ClH:3].[Cl:3][C:6]1([C:14]2[CH:19]=[CH:18][N:17]=[CH:16][CH:15]=2)[CH:11]2[CH2:12][CH2:13][N:8]([CH2:9][CH2:10]2)[CH2:7]1 | 1 |
COC1=CC=C(CCl)C=C1.ClC1=CC=C2C(C(=O)OC(N2)=O)=C1>C1CCCO1.[H-].[Na+].[I-].C(CCC)[N+](CCCC)(CCCC)CCCC>ClC1=CC2=C(N(C(OC2=O)=O)CC2=CC=C(C=C2)OC)C=C1 | 3 |
C(C)(C)(C)OC(=O)N(C(OC(C)(C)C)=O)C1=NC=CC2=C1N(C(N2[C@H](CCCO)CNC(=O)OC(C)(C)C)=O)C2=CC=C(C=C2)OC2=CC=CC=C2>Cl.O1CCOCC1>NC1=NC=CC2=C1N(C(N2[C@H](CCCO)CN)=O)C2=CC=C(C=C2)OC2=CC=CC=C2 | 3 |
BrC1=CC=C2CCC=3C=CC=C1C32>>BrC1=CC=C2C=CC=3C=CC=C1C32 | 5 |
CC1=NC(=NO1)C1=CC=C(C=N1)OC=1C=CC(=C(C(=O)OC)C1)[N+](=O)[O-]>>CC1=NC(=NO1)C1=CC=C(C=N1)OC=1C=CC(=C(C(=O)O)C1)[N+](=O)[O-] | 5 |
[N:1]1([CH2:6][C:7]2[CH:23]=[CH:22][C:10]([CH2:11][N:12]3[CH:20]=[C:19]4[C:14]([N:15]=[CH:16][N:17]=[C:18]4Cl)=[N:13]3)=[CH:9][C:8]=2[F:24])[CH:5]=[CH:4][CH:3]=[N:2]1.[NH2:25][CH2:26][C:27]1[C:28]([CH3:49])=[CH:29][C:30]([N:34](C(OC(C)(C)C)=O)C(=O)OC(C)(C)C)=[N:31][C:32]=1[CH3:33].CCN(C(C)C)C(C)C.C(O)(C(F)(F)F)=O>CN1C(... | 2 |
C(OC([N:11]1[CH2:16][CH2:15][CH:14]([C:17](Cl)=[O:18])[CH2:13][CH2:12]1)=O)C1C=CC=CC=1.[CH3:20][O:21][C:22]1[CH:29]=[C:28]([O:30][CH3:31])[CH:27]=[CH:26][C:23]=1[CH2:24][NH2:25]>C(O)C.[Pd]>[CH3:20][O:21][C:22]1[CH:29]=[C:28]([O:30][CH3:31])[CH:27]=[CH:26][C:23]=1[CH2:24][NH:25][C:17]([CH:14]1[CH2:13][CH2:12][NH:11][CH2... | 1 |
CN(C([C@H](CNC(OCC1=CC=CC=C1)=O)O)=O)C>>NC[C@@H](C(=O)N(C)C)O | 5 |
[CH3:1][NH:2][C:3](=O)[C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([C:10]2[C:15]([CH3:16])=[CH:14][C:13]([CH3:17])=[CH:12][C:11]=2[CH3:18])[CH:5]=1.COC1C=CC(P2(SP(C3C=CC(OC)=CC=3)(=S)S2)=[S:29])=CC=1.O>C1(C)C=CC=CC=1>[CH3:1][NH:2][C:3](=[S:29])[C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([C:10]2[C:15]([CH3:16])=[CH:14][C:13]([CH3:17])=[CH:12][C... | 2 |
[Cl:1][C:2]1[CH:7]=[CH:6][N:5]=[C:4]([C:8](=[O:19])[C:9]([C:11]2[CH:16]=[CH:15][C:14]([O:17]C)=[CH:13][CH:12]=2)=[O:10])[CH:3]=1.B(Br)(Br)Br.O.C(=O)([O-])O.[Na+]>ClCCl>[Cl:1][C:2]1[CH:7]=[CH:6][N:5]=[C:4]([C:8](=[O:19])[C:9]([C:11]2[CH:16]=[CH:15][C:14]([OH:17])=[CH:13][CH:12]=2)=[O:10])[CH:3]=1 | 2 |
[C:1]([O:4][C:5]1[CH:6]=[C:7]([CH:13]=[CH:14][C:15]=1[O:16][C:17](=[O:19])[CH3:18])[CH:8]=[CH:9][C:10]([OH:12])=O)(=[O:3])[CH3:2].C(O)(=O)/C=[CH:22]/[C:23]1[CH:30]=[CH:29][C:27](O)=[C:25](O)[CH:24]=1.P(Cl)(OCC)(OCC)=O.[Cl-].C([N:45](CC)CC)C>CN(C)C1C=CN=CC=1.C(Cl)Cl>[CH3:22][C@H:23]1[CH2:30][CH2:29][C@H:27]([NH:45][C:10... | 1 |
[F:1][C:2]([F:35])([F:34])[C:3]1[CH:4]=[C:5]([NH:13][C:14]2[C:23]3[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=3)[C:17]([C:24]3[CH:33]=[CH:32][C:27]([C:28]([O:30]C)=[O:29])=[CH:26][CH:25]=3)=[N:16][N:15]=2)[CH:6]=[C:7]([C:9]([F:12])([F:11])[F:10])[CH:8]=1.[OH-].[Na+]>CO>[F:35][C:2]([F:1])([F:34])[C:3]1[CH:4]=[C:5]([NH:13][C:1... | 2 |
C(=O)OCC.CC1(C2(CCN(C2)C(=O)OC(C)(C)C)CCC1=O)C>C1CCCO1.[H-].[Na+].[Cl-].[NH4+]>C(C)(C)(C)OC(=O)N1CC2(CC1)C(C(C(C2)=CO)=O)(C)C | 3 |
C(C)OC(=O)C=1C(=NN(C1N)C1=CC=C(C=C1)CC=1C(=NN2C1N=C(C=C2C)C)CC)C>>C(C)OC(=O)C=1C(=NN(C1)C1=CC=C(C=C1)CC=1C(=NN2C1N=C(C=C2C)C)CC)C | 5 |
[N+](=O)([O-])C.FC(S(=O)(=O)[O-])(F)F.[Yb+3].FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.CC(CC(C)=O)=O.COC1=CC=C(C(C)O)C=C1>>COC1=CC=C(C=C1)C(C)C(C(C)=O)C(C)=O | 3 |
ClC1=NC=C(C=C1C(O)C1=C(C(=CC=C1C=C)OC)F)Cl>ClCCl.[O-2].[Mn+2]>ClC1=NC=C(C=C1C(=O)C1=C(C(=CC=C1C=C)OC)F)Cl | 3 |
[NH2:1][C:2]1[CH:7]=[CH:6][N:5]([C@H:8]2[C@H:12]([OH:13])[C@H:11]([F:14])[C@@:10]([N:17]=[N+:18]=[N-:19])([CH2:15][OH:16])[O:9]2)[C:4](=[O:20])[N:3]=1.N1C=CN=C1.[C:26]([Si:30](Cl)([C:37]1[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=1)[C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1)([CH3:29])([CH3:28])[CH3:27]>CN(C=O)C.C(OCC)(=... | 2 |
C1(=CC=CC=C1)C=O.N[C@@H](CO)CC>>C(C1=CC=CC=C1)N[C@@H](CO)CC | 5 |
C[O:2][C@:3]1([C@@H:21]2[CH2:25][S:24][C:23](=[O:26])[N:22]2CC2C=CC(OC)=CC=2)[CH2:18][C@H:17]2[CH2:19][C@@H:5]([CH2:6][CH2:7][CH2:8][CH:9]=[CH:10][CH2:11][CH2:12][CH2:13][CH2:14][C:15](=[O:20])[O:16]2)[O:4]1.CO[C@]1([C@@H]2CSC(=O)N2CC2C=CC(OC)=CC=2)C[C@H]2C[C@@H](CCCC=CCCC(C)=CC(=O)O2)O1>>[OH:2][C@:3]1([C@@H:21]2[CH2:2... | 1 |
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