smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[CH:1]1([C:11]([OH:13])=O)[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH2:4][CH2:3][CH2:2]1.[CH3:14][O:15][C:16]1[CH:21]=[CH:20][C:19]([CH2:22][NH:23][C:24]2[CH:29]=[CH:28][C:27]([O:30][CH3:31])=[CH:26][CH:25]=2)=[CH:18][CH:17]=1>>[CH3:14][O:15][C:16]1[CH:17]=[CH:18][C:19]([CH2:22][N:23]([C:24]2[CH:25]=[CH:26][C:27]([O:... | 1 |
[Cl:1][C:2]1[C:6]2[C:7]([F:13])=[CH:8][CH:9]=[C:10]([O:11][CH3:12])[C:5]=2[S:4][C:3]=1[C:14]([O:16]C)=[O:15].O.[OH-].[Li+]>C1COCC1>[Cl:1][C:2]1[C:6]2[C:7]([F:13])=[CH:8][CH:9]=[C:10]([O:11][CH3:12])[C:5]=2[S:4][C:3]=1[C:14]([OH:16])=[O:15] | 1 |
CC1(OB(OC1(C)C)C1=CSC=C1)C.BrC=1C=C(C=2C=NN(C2C1)C(C)C)C(=O)NCC=1C(NC(=CC1CCC)C)=O>>CC1=CC(=C(C(N1)=O)CNC(=O)C=1C=2C=NN(C2C=C(C1)C1=CSC=C1)C(C)C)CCC | 5 |
FC1=CC=C(N)C=C1.ClC1=C(C=C(C(=O)OC)C=C1)C#CC1=CC=C(C=C1)F>>FC1=CC=C(C=C1)N1C(=CC2=CC(=CC=C12)C(=O)O)C1=CC=C(C=C1)F | 5 |
O1C=CC=C1.COC1=CC=C(C=C1)CC(=O)Cl>ClCCl.FC(S(=O)(=O)O)(F)F>O1C(=CC=C1)C(CC1=CC=C(C=C1)OC)=O | 3 |
FC1=CC=2N(C=C1)C(=CN2)I.CN(C)CC1=C(C=CC(=N1)NC=1C=CC(=C2CN(C(C12)=O)C(=O)OC(C)(C)C)B1OC(C(O1)(C)C)(C)C)C1CC(CC1)O>O.O1CCOCC1.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4.Nc1ccccc1-c2ccccc2[Pd]Cl.Nc3ccccc3-c4ccccc4[Pd]Cl.CC(C)c5cc(C(C)C)c(-c6cccc(c6)P(C7CCCCC7)C8CCCCC8)c(... | 3 |
[N+](=O)([O-])C1=C(C=CC=C1)N=C=O.Cl.Cl.NC1=CC2=C(C=C(S2)C(=O)N[C@H]2CN3CCC2CC3)C=C1>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)[N+](=O)[O-] | 3 |
[CH3:1][C:2]1[C:10]2[C:9]([C:11]([OH:13])=O)=[CH:8][C:7]([CH3:14])=[N:6][C:5]=2[N:4]([C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)[N:3]=1.[NH2:21][C:22]1[C:23]([CH3:28])=[N:24][CH:25]=[CH:26][CH:27]=1.CN1CCOCC1.CCN=C=NCCCN(C)C.Cl.C1C=CC2N(O)N=NC=2C=1>CN(C=O)C.O>[CH3:28][C:23]1[C:22]([NH:21][C:11]([C:9]2[C:10]3[C:2]([... | 2 |
C[O:2][C:3](=[O:27])[C:4]1[CH:9]=[C:8]([CH3:10])[CH:7]=[C:6]([CH3:11])[C:5]=1[N:12]([S:16]([C:19]1[CH:24]=[CH:23][C:22]([O:25][CH3:26])=[CH:21][CH:20]=1)(=[O:18])=[O:17])[CH2:13][CH2:14][CH3:15]>CCOCC.CCCCCC>[CH3:26][O:25][C:22]1[CH:23]=[CH:24][C:19]([S:16]([N:12]([CH2:13][CH2:14][CH3:15])[C:5]2[C:6]([CH3:11])=[CH:7][C... | 1 |
ClC=1C=CC2=C(C(CCCN2C(C2=CN=C(C=C2)NC(C2=C(C=CC=C2)C)=O)=O)OCCOS(=O)(=O)C)C1>N(C)(C)C=O.C1(C=2C(C(N1)=O)=CC=CC2)=O.[K]>ClC=1C=CC2=C(C(CCCN2C(C2=CN=C(C=C2)NC(C2=C(C=CC=C2)C)=O)=O)OCCN2C(C=3C(C2=O)=CC=CC3)=O)C1 | 3 |
OCCOC1=NN(C(=C1C1=CC=C(C=C1)C)NS(=O)(=O)C1=NC=C(C=C1)C(C)C)C.ClC1=NC=C(C=N1)S(=O)(=O)C>>C(C)(C)C=1C=CC(=NC1)S(=O)(=O)NC1=C(C(=NN1C)OCCOC1=NC=C(C=N1)S(=O)(=O)C)C1=CC=C(C=C1)C | 5 |
[CH3:1][C:2]1[C:6]([OH:7])=[C:5]([C:8]([O:10][CH:11]([CH3:13])[CH3:12])=[O:9])[S:4][C:3]=1[C:14]([O:16][CH:17]([CH3:19])[CH3:18])=[O:15].C(N(CC)CC)C.[C:27](Cl)(=[O:34])[C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1>O1CCOCC1>[CH3:1][C:2]1[C:6]([O:7][C:27](=[O:34])[C:28]2[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=2)=[C:5]([C:... | 1 |
N([C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12.N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OCC1=CC=CC=C1>>CC(C)(C)OC(=O)NCCCC[C@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13.N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OCC1=CC=CC=C1 | 5 |
C1(CC1)COC=1C=C(CC2=CC=C(C(=O)OC)C=C2)C=CC1>CO[H].[OH-].[Na+]>C1(CC1)COC=1C=C(CC2=CC=C(C(=O)O)C=C2)C=CC1 | 3 |
[C:1]1([CH3:7])[CH:6]=[CH:5]C=CC=1.[C:8]([OH:13])(=[O:12])[C:9]([CH3:11])=[O:10].C(O)CCC>O.C1(C)C=CC(S(O)(=O)=O)=CC=1.O>[C:8]([O:13][CH2:5][CH2:6][CH2:1][CH3:7])(=[O:12])[C:9]([CH3:11])=[O:10] | 1 |
FC(F)(F)S(O[CH2:7][C@H:8]1[O:12][CH2:11][C@@H:10]([S:13][C:14](=[O:16])[CH3:15])[CH2:9]1)(=O)=O.[N-:19]=[N+:20]=[N-:21].C([N+](CCCC)(CCCC)CCCC)CCC>C(Cl)Cl>[N:19]([CH2:7][C@H:8]1[O:12][CH2:11][C@@H:10]([S:13][C:14](=[O:16])[CH3:15])[CH2:9]1)=[N+:20]=[N-:21] | 1 |
OC1=CC=C(C#N)C=C1.BrCCCO>>OCCCOC1=CC=C(C#N)C=C1 | 5 |
C1C=CC(N=NC2C=CC(N)=NC=2N)=CC=1.Cl.[Cr](Cl)([O-])(=O)=O.ClCCl.[OH:26][CH2:27][C@H:28]1[CH2:33][CH2:32][C@H:31]([C:34]2[CH:41]=[CH:40][C:37]([C:38]#[N:39])=[CH:36][CH:35]=2)[CH2:30][CH2:29]1>C(OCC)C>[CH:27]([C@H:28]1[CH2:33][CH2:32][C@H:31]([C:34]2[CH:35]=[CH:36][C:37]([C:38]#[N:39])=[CH:40][CH:41]=2)[CH2:30][CH2:29]1)=... | 1 |
C([O:3][C:4](=[O:28])[CH:5]([C:8]1[CH:13]=[CH:12][C:11]([C:14]2[CH:19]=[CH:18][C:17]([C:20]([F:23])([F:22])[F:21])=[CH:16][CH:15]=2)=[C:10]([S:24][CH:25]([CH3:27])[CH3:26])[CH:9]=1)[CH2:6][CH3:7])C.[OH-].[K+]>C(O)C>[CH:25]([S:24][C:10]1[CH:9]=[C:8]([CH:5]([CH2:6][CH3:7])[C:4]([OH:28])=[O:3])[CH:13]=[CH:12][C:11]=1[C:14... | 2 |
C(C)(C)(C)OC(=O)NCC=1SC=C(N1)C(=O)O>N(C)(C)C=O.CO[H].N.C1(CCCCC1)N=C=NC1CCCCC1.n1nn(O)c2ccccc12>C(=O)(OC(C)(C)C)NCC=1SC=C(N1)C(=O)N | 3 |
[NH2:1][C@H:2]1[CH2:7][CH2:6][C@H:5]([NH:8][C:9]2[CH:14]=[C:13]([C:15]3[CH:16]=[N:17][CH:18]=[C:19]([NH:21][CH2:22][CH:23]4[CH2:28][CH2:27][N:26](C(OC(C)(C)C)=O)[CH2:25][CH2:24]4)[CH:20]=3)[C:12]([Cl:36])=[CH:11][N:10]=2)[CH2:4][CH2:3]1.[C:37](=[O:54])(ON1C(=O)CCC1=O)[O:38][CH2:39][C:40]1[CH:45]=[CH:44][CH:43]=[CH:42][... | 2 |
BrC1=NC=CC(=N1)C.NC=1SC(=C(N1)C=1C=NN(C1)CC1=CC=C(C=C1)OC)C(C)=O>>COC1=CC=C(CN2N=CC(=C2)C=2N=C(SC2C(C)=O)NC2=NC=CC(=N2)C)C=C1 | 5 |
C(C)(C)(C)OC(N[C@@H](C(CCl)=O)CC1=C(C=CC(=C1)F)F)=O>>C(C)(C)(C)OC(N[C@@H]([C@H](CCl)O)CC1=C(C=CC(=C1)F)F)=O | 5 |
FC1=C2C=NNC2=CC(=C1)C(C)(C)O>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+].II.S([O-])(O)=O.[Na+]>FC1=C2C(=NNC2=CC(=C1)C(C)(C)O)I | 3 |
C[C@@H](C1=CC=CC=C1)N.ClC1=NC=CC(=C1)C1=NC(=NC(=C1)C)N1C2CN(C(C1)C2)C(=O)OC(C)(C)C>>CC1=NC(=NC(=C1)C1=CC(=NC=C1)N[C@@H](C)C1=CC=CC=C1)N1C2CN(C(C1)C2)C(=O)OC(C)(C)C | 5 |
N1CC(CC1)O.ClC1=CC=C(C=C1)C1(CC1)C(=O)O>N(C)(C)C=O.CN1CCOCC1.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1C=CC=C2)O[P+](N(C)C)(N(C)C)N(C)C>ClC1=CC=C(C=C1)C1(CC1)C(=O)N1CC(CC1)O | 3 |
CN(C1=CC=C2C(=N1)SC(=N2)NC(=O)C2CC2)C2=CC(=CC=C2)NC(C(F)(F)F)=O>C1CCCO1.CO[H].[OH-].[Na+]>NC=1C=C(C=CC1)N(C1=CC=C2C(=N1)SC(=N2)NC(=O)C2CC2)C | 3 |
BrC=1C=C(N)C=CC1.C(C)OC(C(CC(C)=O)C(C1=CC=CC=C1)=O)=O>ClCCl.CCO[H].C1(=CC=C(C=C1)S(=O)(=O)O)C>C(C)OC(=O)C1=C(N(C(=C1)C)C1=CC(=CC=C1)Br)C1=CC=CC=C1 | 3 |
Br[C:2]1[CH:7]=[CH:6][C:5]([F:8])=[CH:4][CH:3]=1.[CH3:9][C:10]([C:12]1[CH:17]=[CH:16][C:15]([Cl:18])=[CH:14][C:13]=1[F:19])=[O:11].ClC1C=CC(C(C2C=CC(F)=CC=2)O)=CC=1F>>[Cl:18][C:15]1[CH:16]=[CH:17][C:12]([C:10]([C:2]2[CH:7]=[CH:6][C:5]([F:8])=[CH:4][CH:3]=2)([OH:11])[CH3:9])=[C:13]([F:19])[CH:14]=1 | 1 |
FC(C1=CC=C(C=C1)B(O)O)(F)F.IC1=NN(C2=NC=CC=C21)C2CN(C2)C(=O)OC(C)(C)C>O.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].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]>FC(C1=CC=C(C=C1)C1=NN(C2=NC=CC=C21)C2CN(C2)C(=O)OC(C)(C)C)(F)F | 3 |
ClC1=C(C(=O)N[C@@H](CC2=CC=C(C=C2)N2CC(C2)CC2=NC(=CC=C2)NC)C(=O)OC)C(=CC=C1)Cl>N(C)(C)C=O.[OH-].[Na+]>ClC1=C(C(=O)N[C@@H](CC2=CC=C(C=C2)N2CC(C2)CC2=NC(=CC=C2)NC)C(=O)O)C(=CC=C1)Cl | 3 |
FC1=CC=C(C2=CC=CC=C12)C(=O)O.Cl.FC1=CC=C(C=C1)C(C(CC1=CC=C(C=C1)C(F)(F)F)N)O>>FC1=CC=C(C2=CC=CC=C12)C(=O)NC(C(O)C1=CC=C(C=C1)F)CC1=CC=C(C=C1)C(F)(F)F | 5 |
[O:1]1[CH2:5][CH2:4][O:3][CH:2]1[C:6]1[CH:7]=[C:8]([CH:12]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[OH:13])[CH:9]=[CH:10][CH:11]=1.C1OCCOCCOCCOCCOCCOC1.[Mn]([O-])(=O)(=O)=O.[K+].S([O-])(O)=O.[Na+]>ClCCl.O>[O:1]1[CH2:5][CH2:4][O:3][CH:2]1[C:6]1[CH:7]=[C:8]([C:12]([C:14]2[CH:15]=[CH:16][CH:17]=[CH:18][CH:19]=2)=[O... | 1 |
C(C)N1N=C(C=C1C(=O)N=C=S)C.NC=1C(=NC=C(C(=O)N)C1)NC\C=C\CNC1=C(C=C(C=C1OCCCN1CCOCC1)C(N)=O)N>N(C)(C)C=O.O.CCN(CC)CC.O1CCOCC1.CCN=C=NCCCN(C)C>C(N)(=O)C1=CC2=C(N(C(=N2)NC(=O)C2=CC(=NN2CC)C)C/C=C/CN2C(=NC=3C2=NC=C(C3)C(=O)N)NC(=O)C3=CC(=NN3CC)C)C(=C1)OCCCN1CCOCC1 | 3 |
[F:1][C:2]1[C:11]([I:12])=[CH:10][C:5]([C:6]([O:8]C)=[O:7])=[C:4]([O:13][CH3:14])[CH:3]=1.[OH-].[Li+].CO.Cl>C1COCC1.O>[F:1][C:2]1[C:11]([I:12])=[CH:10][C:5]([C:6]([OH:8])=[O:7])=[C:4]([O:13][CH3:14])[CH:3]=1 | 2 |
[C:1]([C:5]1[CH:10]=[CH:9][C:8]([O:11][CH3:12])=[CH:7][CH:6]=1)([CH3:4])([CH3:3])[CH3:2].[I:13]I>CO.S([O-])([O-])(=O)=O.[Ag+2]>[C:1]([C:5]1[CH:6]=[CH:7][C:8]([O:11][CH3:12])=[C:9]([I:13])[CH:10]=1)([CH3:4])([CH3:2])[CH3:3] | 1 |
C1(CC1)OC=1C(=CC(=C(C=O)C1)C)[N+](=O)[O-]>ClCCl.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].CN1CCNCC1.C(O)([O-])=O.[Na+]>C1(CC1)OC=1C(=CC(=C(C1)N1CCN(CC1)C)C)[N+](=O)[O-] | 3 |
NC1=CC=CC=C1.BrC=1C=CC=2N(C3=CC=CC=C3C2C1)C1=CC=C(C=C1)C1=CC=CC=C1>>C1(=CC=C(C=C1)C1=CC(=CC=2C3=CC=CC=C3NC12)NC1=CC=CC=C1)C1=CC=CC=C1 | 5 |
Cl.CNCC(=O)C1=CC=CC=C1.C1(CCCCC1)C1(CCC1)C(=O)Cl>ClCCl.CCN(CC)CC>C1(CCCCC1)C1(CCC1)C(=O)N(CC(C1=CC=CC=C1)=O)C | 3 |
[NH2:1][C:2]1[C:9]([CH3:10])=[CH:8][C:5]([C:6]#[N:7])=[CH:4][C:3]=1[Cl:11].C(OC(=O)C)(=O)C.C([O-])(=O)C.[K+].[N:24](OCCC(C)C)=O>C(Cl)(Cl)Cl>[Cl:11][C:3]1[CH:4]=[C:5]([C:6]#[N:7])[CH:8]=[C:9]2[C:2]=1[NH:1][N:24]=[CH:10]2 | 1 |
ClC1=C(C=CC(=C1)Cl)C=1N=C(SC1C=1NC=C(N1)C(F)(F)F)C1=CC(=NC=C1)NC(C)=O>O.N>C(#N)C=1N=C(NC1)C1=C(N=C(S1)C1=CC(=NC=C1)NC(C)=O)C1=C(C=C(C=C1)Cl)Cl | 3 |
[CH3:1][C:2]([C:5]1[C:10]([F:11])=[CH:9][C:8]([O:12][C@H:13]2[CH2:16][C@H:15]([NH2:17])[CH2:14]2)=[CH:7][C:6]=1[F:18])([CH3:4])[CH3:3].CCN(C(C)C)C(C)C.[N:28]1[CH:29]=[CH:30][N:31]2[CH:36]=[CH:35][CH:34]=[C:33]([CH:37]=O)[C:32]=12.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>C(Cl)Cl.O>[CH3:4][C:2]([C:5]1[C:6]([F:18])=[CH:7][C:8... | 1 |
C[O:2][C:3](=O)[CH3:4].[CH:6]12[CH2:12]C([CH2:10][CH2:11]1)[CH:8]=[CH:7]2.C[O-].[Na+]>CO>[C:4]12([CH2:3][OH:2])[CH2:12][CH:6]([CH2:11][CH2:10]1)[CH:7]=[CH:8]2 | 1 |
C1(=CC=CC=C1)SC>O(O[H])[H].C(C)(=O)O>C1(=CC=CC=C1)S(=O)(=O)C | 3 |
[Si](C)(C)(C(C)(C)C)OCCN(C1=CC=C(C=C1)NC(=O)C1=C(SC=C1)C(=O)NC1=NC=C(C=C1)Cl)C#N>>CS(=O)(=O)O.ClC=1C=CC(=NC1)NC(=O)C=1SC=CC1C(=O)NC1=CC=C(C=C1)N1C(OCC1)=N | 5 |
COC1=C(C2=C(C(=C(O2)C)C2=CC=CC=C2)C=C1)C>ClCCl.B(Cl)(Cl)Cl.[I-].C(CCC)[N+](CCCC)(CCCC)CCCC>CC=1OC2=C(C1C1=CC=CC=C1)C=CC(=C2C)O | 3 |
[CH2:1]([NH:3][CH2:4][CH3:5])[CH3:2].[C:6]([C:10]1[CH:11]=[C:12]([CH:16]=[C:17]([C:20]([CH3:23])([CH3:22])[CH3:21])[C:18]=1[OH:19])[C:13](Cl)=[O:14])([CH3:9])([CH3:8])[CH3:7].O.Cl>C1C=CC=CC=1>[CH2:1]([N:3]([CH2:4][CH3:5])[C:13](=[O:14])[C:12]1[CH:11]=[C:10]([C:6]([CH3:9])([CH3:8])[CH3:7])[C:18]([OH:19])=[C:17]([C:20]([... | 1 |
[Br:1][C:2]1[CH:3]=[C:4]([CH3:25])[CH:5]=[C:6]2[C:11]=1[N:10]=[CH:9][N:8]([NH:12]C1C=C(C=CC=1SCC)C#N)[C:7]2=[O:24].[CH2:26]([S:28]([C:31]1[CH:38]=[CH:37][C:34]([C:35]#[N:36])=[CH:33][C:32]=1C)(=[O:30])=[O:29])[CH3:27]>>[Br:1][C:2]1[CH:3]=[C:4]([CH3:25])[CH:5]=[C:6]2[C:11]=1[N:10]=[CH:9][N:8]([NH:12][C:32]1[CH:33]=[C:34... | 2 |
[Br:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]([CH:12]=O)[CH2:7][CH2:6][C:5]2([CH3:15])[CH3:14].[CH2:16]([Mg]Br)[CH3:17].C(OCC)C>O1CCCC1>[Br:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]([CH:12]1[CH2:17][CH2:16]1)[CH2:7][CH2:6][C:5]2([CH3:15])[CH3:14] | 1 |
CC1=C(OC=C1)C(=O)O.NC=1C=C(OC2=CC(=NC=C2)C2=CC(=CN2)C(=O)OC)C=CC1>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>CC1=C(OC=C1)C(=O)NC=1C=C(OC2=CC(=NC=C2)C2=CC(=CN2)C(=O)OC)C=CC1 | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:8]#[C:9][C:10]2[CH2:14][C:13]3([CH2:19][CH2:18][C:17](=[O:20])[CH2:16][CH2:15]3)[O:12][N:11]=2)[CH:5]=[CH:6][CH:7]=1.[CH2:21](O)[CH2:22][CH2:23][OH:24].C1(C)C=CC(S(O)(=O)=O)=CC=1.O>C1C=CC=CC=1>[Cl:1][C:2]1[CH:3]=[C:4]([C:8]#[C:9][C:10]2[CH2:14][C:13]3([CH2:19][CH2:18][C:17]4([O:24][CH2:23][C... | 1 |
Br[C:2]1[C:7]2[CH:8]=[CH:9][S:10][C:6]=2[CH:5]=[CH:4][CH:3]=1.[C:11]([CH2:13][C:14]([O:16][C:17]([CH3:20])([CH3:19])[CH3:18])=[O:15])#[N:12].CC([O-])(C)C.[K+].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.Cl>COCCOC.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>[C:17]([O:16][C:14]... | 1 |
[C:1]([NH:4][C:5]1[CH:23]=[CH:22][C:8]([C:9]([NH:11][CH2:12][CH:13]2[O:18][CH2:17][CH2:16][N:15]([C:19](=[O:21])[CH3:20])[CH2:14]2)=[O:10])=[C:7]([O:24][CH2:25][CH3:26])[CH:6]=1)(=[O:3])[CH3:2].[Cl:27]N1C(=O)CCC1=O>CN(C=O)C>[C:1]([NH:4][C:5]1[C:23]([Cl:27])=[CH:22][C:8]([C:9]([NH:11][CH2:12][CH:13]2[O:18][CH2:17][CH2:1... | 1 |
[CH:1]([C@H:4]1[CH2:8][O:7][C:6](=[O:9])[NH:5]1)([CH3:3])[CH3:2].C([Li])CCC.[CH3:15][O:16][C:17]1[CH:18]=[C:19]([CH2:25][C:26](Cl)=[O:27])[CH:20]=[C:21]([O:23][CH3:24])[CH:22]=1.CCCCCC>C1COCC1>[CH3:24][O:23][C:21]1[CH:20]=[C:19]([CH2:25][C:26]([N:5]2[C@@H:4]([CH:1]([CH3:3])[CH3:2])[CH2:8][O:7][C:6]2=[O:9])=[O:27])[CH:1... | 2 |
C(C=C)(=O)OC.BrC=1C=CC(=C(C1)OC)Cl>>ClC1=C(C=C(C=C1)/C=C/C(=O)OC)OC | 5 |
[CH3:1][C:2]1[CH:22]=[C:21]([N+:23]([O-:25])=[O:24])[CH:20]=[CH:19][C:3]=1[O:4][C:5]1[CH:10]=[CH:9][N:8]=[C:7]([NH:11]C(=O)OC(C)(C)C)[CH:6]=1.C(O)(C(F)(F)F)=O>ClCCl>[CH3:1][C:2]1[CH:22]=[C:21]([N+:23]([O-:25])=[O:24])[CH:20]=[CH:19][C:3]=1[O:4][C:5]1[CH:10]=[CH:9][N:8]=[C:7]([NH2:11])[CH:6]=1 | 1 |
C([O:8][C:9](=[O:22])[C@H](CCCNC(=N)N)N[N+]([O-])=O)C1C=CC=CC=1.C(OC(=O)[C@H](C)N)C1C=CC=CC=1.C([O:43][C:44](=[O:67])[C@H:45]([CH2:60][CH2:61][CH2:62][NH:63][C:64](=[NH:66])[NH2:65])[N:46]([N+]([O-])=O)[C:47](=[O:56])[CH:48]([CH3:55])[CH2:49][CH2:50]C(OC)=O)C1C=CC=CC=1.COC(CCC(C)C(N[C@H](C(O)=O)CCCNC(=N)N)=O)=O.C(CCC(C... | 1 |
[OH:1][C:2]1[CH2:6][N:5]([CH2:7][C:8]([NH2:10])=[O:9])[C:4](=[O:11])[C:3]=1[C:12](OC)=O>C(#N)C.O>[OH:1][C:2]1[CH2:6][N:5]([CH2:7][C:8]([NH2:10])=[O:9])[C:4](=[O:11])[C:3]=1[C:12]1[CH2:6][N:5]([CH2:7][C:8]([NH2:10])=[O:9])[C:4](=[O:11])[CH:3]=1 | 1 |
BrC1=CC(=CC=C1)C(F)(F)F.CC1=C(C=NC=C1)N1C(NCC1)=O>[Cu]I.O1CCOCC1.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].[C@@H]1([C@@H](CCCC1)N)N>CC1=C(C=NC=C1)N1C(N(CC1)C1=CC(=CC=C1)C(F)(F)F)=O | 3 |
ClC(=O)OC(C)Cl.C(C1=CC=CC=C1)N1CCC(CC1)OC=1SC2=C(N1)C=CC(=C2)C=2CCN(CC2)S(=O)(=O)CCC>ClCCl.ClCCCl>N1CCC(CC1)OC=1SC2=C(N1)C=CC(=C2)C=2CCN(CC2)S(=O)(=O)CCC | 3 |
[CH3:1][O:2][C:3](=[O:15])[CH2:4][C:5]1[C:9]2[CH:10]=[CH:11][C:12]([OH:14])=[CH:13][C:8]=2[O:7][CH:6]=1>CO.[Pd]>[CH3:1][O:2][C:3](=[O:15])[CH2:4][CH:5]1[C:9]2[CH:10]=[CH:11][C:12]([OH:14])=[CH:13][C:8]=2[O:7][CH2:6]1 | 2 |
[C:1]([O:17]C1C[C@H]2N(C)[C@H](CC2)C1)(=[O:16])[CH2:2][CH2:3][C:4]([O:6][CH:7]1[CH2:13][C@H:12]2[N:14]([CH3:15])[C@H:9]([CH2:10][CH2:11]2)[CH2:8]1)=[O:5].COC1C=CC(OC)=CC=1C[Br:32].[C:39]([O:42][C:43]1[CH:44]=[C:45]([CH:48]=[CH:49][C:50]=1[O:51][C:52](=[O:54])[CH3:53])[CH2:46][Br:47])(=[O:41])[CH3:40]>CC(C)=O>[Br-:32].[... | 1 |
C(C)OC(=O)CSCCCC1=CN(C2=CC=CC=C12)C=1C=NC=CC1>CO[H].Cl.[OH-].[Na+].CC(=O)C>Cl.C(=O)(O)CSCCCC1=CN(C2=CC=CC=C12)C=1C=NC=CC1 | 3 |
C(#N)C1=NC(=NC=N1)N1CCC2(CN(C2)C(=O)OC(C)(C)C)CC1>ClCCl.C(=O)(C(F)(F)F)O>C1NCC12CCN(CC2)C2=NC(=NC=N2)C#N | 3 |
Cl[C:2]1[CH:3]=[CH:4][C:5]2[N:6]([C:8]([C:11]([F:14])([F:13])[F:12])=[N:9][N:10]=2)[N:7]=1.Cl.[NH:16]1[CH2:19][CH:18]([OH:20])[CH2:17]1.CCN(C(C)C)C(C)C>CN(C=O)C.O>[F:12][C:11]([F:14])([F:13])[C:8]1[N:6]2[N:7]=[C:2]([N:16]3[CH2:19][CH:18]([OH:20])[CH2:17]3)[CH:3]=[CH:4][C:5]2=[N:10][N:9]=1 | 1 |
FC1=C(C(=O)O)C(=CC=C1)F>N(C)(C)C=O.ClS(Cl)=O>FC1=C(C(=O)Cl)C(=CC=C1)F | 3 |
[N+](=O)([O-])C1=C(C(=O)Cl)C=CC=C1.NC=1C=C(C=CC1)C1=NSC(=N1)N(C=1C(=C2C=NN(C2=CC1)C(=O)OC(C)(C)C)Cl)C(=O)OC(C)(C)C>O.C1CCCO1.c1ccncc1>C(C)(C)(C)OC(=O)N(C=1C(=C2C=NN(C2=CC1)C(=O)OC(C)(C)C)Cl)C1=NC(=NS1)C1=CC(=CC=C1)NC(C1=C(C=CC=C1)[N+](=O)[O-])=O | 3 |
COC1=C(C=CC=C1[N+](=O)[O-])C=1N=NN(C1)C>O.ClCCl.CCO[H].[Zn].[Cl-].[NH4+]>COC1=C(N)C=CC=C1C=1N=NN(C1)C | 3 |
[CH:1]1([CH2:6][OH:7])[CH2:5][CH2:4][CH2:3][CH2:2]1.[H-].[Na+].Br[C:11]1[CH:23]=[CH:22][C:14]([C:15]([O:17][C:18]([CH3:21])(C)C)=[O:16])=[CH:13][N:12]=1>CN(C=O)C.O>[CH:1]1([CH2:6][O:7][C:11]2[CH:23]=[CH:22][C:14]([C:15]([O:17][CH2:18][CH:21]3[CH2:3][CH2:2][CH2:1][CH2:5]3)=[O:16])=[CH:13][N:12]=2)[CH2:5][CH2:4][CH2:3][C... | 2 |
ClC=1N=C(C2=C(N1)CCC2)Cl.FC(C(=O)[O-])(F)F.COC1=CC=C(C=C1)NC1C[NH2+]CCC1>CC#N.C(C)(C)N(C(C)C)CC>ClC=1N=C(C2=C(N1)CCC2)N2CC(CCC2)NC2=CC=C(C=C2)OC | 3 |
[NH2:1][C:2]1[N:10]=[CH:9][N:8]=[C:7]2[C:3]=1[N:4]=[CH:5][N:6]2[C:11]([C:13]([F:37])([F:36])[C@@:14](O[Si](C(C)(C)C)(C)C)([C@@H:16]([CH:18](O[Si](C(C)(C)C)(C)C)[OH:19])[OH:17])[OH:15])=[O:12].Br>C(Cl)Cl>[NH2:1][C:2]1[N:10]=[CH:9][N:8]=[C:7]2[C:3]=1[N:4]=[CH:5][N:6]2[C:11]([C:13]([F:37])([F:36])[C@@H:14]([C@@H:16]([CH2:... | 1 |
[CH:1]([NH:4][C:5]([N:7]1[C:15]2[C:10](=[CH:11][C:12]([O:16][C:17]3[CH:22]=[CH:21][N:20]=[C:19]([NH2:23])[CH:18]=3)=[CH:13][CH:14]=2)[CH:9]=[CH:8]1)=[O:6])([CH3:3])[CH3:2].[CH2:24]([N:26]([CH2:29][CH3:30])[CH2:27]C)[CH3:25].ClC(OC1C=CC=CC=1)=[O:33].N1CCCC1>O1CCCC1.CN(C)C=O.O>[CH:1]([NH:4][C:5]([N:7]1[C:15]2[C:10](=[CH:... | 1 |
[NH2:1][C:2]1[S:3][C:4]([C:8]2[CH:9]=[C:10]([NH:15][S:16]([C:19]3[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=3)(=[O:18])=[O:17])[C:11]([Cl:14])=[N:12][CH:13]=2)=[C:5]([CH3:7])[N:6]=1.[CH3:25][O:26][CH2:27][C:28](Cl)=[O:29]>>[C:19]1([S:16]([NH:15][C:10]2[CH:9]=[C:8]([C:4]3[S:3][C:2]([NH:1][C:28](=[O:29])[CH2:27][O:26][CH3:25]... | 1 |
[CH3:1][C:2]1[C:16]([N+:17]([O-])=O)=[CH:15][CH:14]=[CH:13][C:3]=1[C:4]([C:6]1[CH:11]=[CH:10][C:9]([Cl:12])=[CH:8][CH:7]=1)=[O:5]>Cl>[CH3:1][C:2]1[C:16]([NH2:17])=[CH:15][CH:14]=[CH:13][C:3]=1[C:4]([C:6]1[CH:7]=[CH:8][C:9]([Cl:12])=[CH:10][CH:11]=1)=[O:5] | 1 |
[CH3:1][O:2][C:3]1[CH:17]=[C:16]([O:18][CH3:19])[CH:15]=[CH:14][C:4]=1[CH:5]=[N:6][C:7]1[CH:12]=[CH:11][CH:10]=[C:9]([F:13])[N:8]=1.[BH4-].[Na+]>C1COCC1>[CH3:1][O:2][C:3]1[CH:17]=[C:16]([O:18][CH3:19])[CH:15]=[CH:14][C:4]=1[CH2:5][NH:6][C:7]1[CH:12]=[CH:11][CH:10]=[C:9]([F:13])[N:8]=1 | 2 |
BrC1=CC2=C(NC(=N2)COC2=CC=C(C=C2)C(F)(F)F)C=C1.CS(=O)(=O)C1=C(C=CC=C1)B(O)O>O.C([O-])([O-])=O.[Na+].[Na+].COCCOC.[Br-].C(CCC)[N+](CCCC)(CCCC)CCCC.[Pd](Cl)Cl.C(C)(C)(C)P([C-]1C=CC=C1)C(C)(C)C.[C-]1(C=CC=C1)P(C(C)(C)C)C(C)(C)C.[Fe+2]>CS(=O)(=O)C1=C(C=CC=C1)C1=CC2=C(NC(=N2)COC2=CC=C(C=C2)C(F)(F)F)C=C1 | 3 |
[CH3:1][N:2]([CH2:14][C:15]1[CH:16]=[C:17]([C:21]2[CH:26]=[CH:25][C:24]([N:27]3[CH2:32][CH2:31][NH:30][CH2:29][CH2:28]3)=[CH:23][CH:22]=2)[CH:18]=[CH:19][CH:20]=1)[C:3](=[O:13])[CH2:4][NH:5][C:6](=[O:12])[O:7][C:8]([CH3:11])([CH3:10])[CH3:9].[CH2:33](I)[CH3:34].O>ClCCl>[CH2:33]([N:30]1[CH2:31][CH2:32][N:27]([C:24]2[CH:... | 1 |
FC(C(C(F)(F)F)(O)C1=CC=C(CN2CCN(CC2)C(=O)OC(C)(C)C)C=C1)(F)F>>FC(C(C(F)(F)F)(O)C1=CC=C(C=C1)CN1CCNCC1)(F)F | 5 |
FC1=CC=C(C=C1)C1=CC=2C(=NC=C(C2)C=2C=C(C(=O)OC)C=CC2C)O1>>BrC1=C(OC2=NC=C(C=C21)C=2C=C(C(=O)OC)C=CC2C)C2=CC=C(C=C2)F | 5 |
C1(CC1)C=O.FC=1C(=NC(=NC1)NC1=CC=CC=C1)NCC1N(CCC1)C(CC#N)=O>>C1(CC1)C=C(C#N)C(=O)N1C(CCC1)CNC1=NC(=NC=C1F)NC1=CC=CC=C1 | 5 |
COC=1C=C2CCCNC2=CC1.ClC=1C2=C(N=C(N1)C)OC(=C2)C>>COC=1C=C2CCCN(C2=CC1)C=1C2=C(N=C(N1)C)OC(=C2)C | 5 |
[CH3:1][S:2](Cl)(=[O:4])=[O:3].[NH2:6][C:7]1[C:8]2[C:15]([C:16]3[CH:21]=[CH:20][C:19]([O:22][C:23]4[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=4)=[CH:18][CH:17]=3)=[CH:14][N:13]([CH:29]3[CH2:34][CH2:33][CH:32]([CH2:35][CH2:36][OH:37])[CH2:31][CH2:30]3)[C:9]=2[N:10]=[CH:11][N:12]=1.C(N(CC)CC)C>ClCCl>[CH3:1][S:2]([O:37][CH2:36... | 1 |
C(CC)NCCC.ClCC1=NC(=NO1)C=1N=CN2C1CN(C(C1=C2C=CC=C1C(F)(F)F)=O)C>N(C)(C)C=O>C(CC)N(CCC)CC1=NC(=NO1)C=1N=CN2C1CN(C(C1=C2C=CC=C1C(F)(F)F)=O)C | 3 |
C([CH:3]([C:15]1[C:20]([CH:21]([CH3:23])[CH3:22])=[C:19]([O:24][CH3:25])[N:18]=[C:17]([O:26][CH3:27])[N:16]=1)[C:4]1[CH:5]=[C:6]([CH:11]=[CH:12][C:13]#[N:14])[CH:7]=[C:8]([CH3:10])[CH:9]=1)#N.[H-].[Na+].CN(C=[O:34])C>>[CH:21]([C:20]1[C:15]([C:3]([C:4]2[CH:5]=[C:6]([CH:11]=[CH:12][C:13]#[N:14])[CH:7]=[C:8]([CH3:10])[CH:... | 1 |
NCCCN1CCC(CC1)C=1C=C(C=CC1)NC(C)=O.ClC1=NC2=C(N1C1=CC=C(C=C1)C)C=CC=C2>>C1(=CC=C(C=C1)N1C(=NC2=C1C=CC=C2)NCCCN2CCC(CC2)C=2C=C(C=CC2)NC(C)=O)C | 5 |
C(C)I.COC=1C=C(C(=O)O)C=C(C1OC)O>CCO[H].C([O-])([O-])=O.[K+].[K+].CC(=O)C.[OH-].[K+]>COC=1C=C(C(=O)O)C=C(C1OC)OCC | 3 |
N1(C=CC2=CC=CC=C12)NC(OC1=CC=CC=C1)=O.NN1NC=CC=C1>C1(=CC=CC=C1)C.NC(=O)N>N1(C=CC2=CC=CC=C12)NC(=O)NN1NC=CC=C1 | 3 |
ClC=1C(=C(C=C(C1)Cl)S(=O)(=O)N(CC1=CC=C(C=C1)C(F)(F)F)CC=1C=C(CNC(OC(C)(C)C)=O)C=CC1)O>ClCCl.C(=O)(C(F)(F)F)O>NCC=1C=C(CN(S(=O)(=O)C2=C(C(=CC(=C2)Cl)Cl)O)CC2=CC=C(C=C2)C(F)(F)F)C=CC1 | 3 |
C(N[CH:5]([CH3:7])[CH3:6])(C)C.[CH2:8]([Li])[CH2:9][CH2:10]C.[Cl:13][C:14]1[CH:15]=[C:16]([CH2:20][C:21]([OH:23])=[O:22])[CH:17]=[CH:18][CH:19]=1.C1(Br)CCCC1>O1CCCC1>[Cl:13][C:14]1[CH:15]=[C:16]([CH:20]([CH:6]2[CH2:5][CH2:7][CH2:10][CH2:9][CH2:8]2)[C:21]([OH:23])=[O:22])[CH:17]=[CH:18][CH:19]=1 | 1 |
[F:1][CH:2]([F:27])[O:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[O:11][CH:12]=[C:13]([CH2:15][NH:16][C:17](=[O:25])[C:18]3[C:23]([CH3:24])=[CH:22][CH:21]=[CH:20][N:19]=3)[N:14]=2)=[CH:6][C:5]=1[OH:26].[CH2:28](Br)[CH:29]([CH3:31])[CH3:30]>>[F:27][CH:2]([F:1])[O:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[O:11][CH:12]=[C:13]([CH2:15][NH... | 1 |
[OH:1][CH2:2][CH2:3][C@@:4]1([C:17]([N:19]2[CH2:28][CH2:27][C:26]3[N:25]=[CH:24][C:23]([C:29]([F:32])([F:31])[F:30])=[CH:22][C:21]=3[CH2:20]2)=[O:18])[CH2:8][C@H:7]([NH:9][C:10](=[O:16])[O:11][C:12]([CH3:15])([CH3:14])[CH3:13])[CH:6]=[CH:5]1.CC(OI1(OC(C)=O)(OC(C)=O)OC(=O)C2C=CC=CC1=2)=O.C(=O)(O)[O-].[Na+].S([O-])([O-])... | 1 |
ClC1=NC=C(C(=N1)Cl)Cl>C1CCCO1.CNC>ClC1=NC=C(C(=N1)N(C)C)Cl | 3 |
[C:1]([NH:18][C@H:19]([C:23]([OH:25])=[O:24])[CH:20]([CH3:22])[CH3:21])([O:3][CH2:4][CH:5]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[C:11]2[C:6]1=[CH:7][CH:8]=[CH:9][CH:10]=2)=[O:2].CCN(C(C)C)C(C)C.[Cl-].[CH2:36]([N:43]([CH2:49][C:50]1[CH:55]=[CH:54][CH:53]=[C:52]([CH2:56][NH:57][C:58](=[O:86])[CH2:59][C@H:60](O)... | 2 |
BrC1=C(C=CC=C1)C=1C=C(NN1)NC(=S)N>>BrC1=C(C=CC=C1)C1=NNC=2N=C(SC21)N | 5 |
[OH:1][N:2]1[C:7]([CH3:9])([CH3:8])[CH2:6][CH:5]([OH:10])[CH2:4][C:3]1([CH3:12])[CH3:11].[CH3:13][C:14]1[CH:15]=[CH:16][C:17]([CH3:20])=[CH:18][CH:19]=1>>[CH3:13][C:14]1[CH:15]=[CH:16][C:17]([CH2:20][O:1][N:2]2[C:7]([CH3:8])([CH3:9])[CH2:6][CH:5]([OH:10])[CH2:4][C:3]2([CH3:12])[CH3:11])=[CH:18][CH:19]=1 | 1 |
C=1(C(=CC=CC1)S(=O)(=O)Cl)C.C(C1=CC=CC=C1)(=O)NNC(=O)C1CCN(CC1)C(=O)OC(C)(C)C>>C1(=CC=CC=C1)C1=NN=C(O1)C1CCN(CC1)C(=O)OC(C)(C)C | 5 |
O1CCOCC1.[OH:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][O:14][C:15]1[CH:20]=[CH:19][C:18]([C:21]2[CH:26]=[CH:25][C:24]([C:27]([OH:29])=[O:28])=[CH:23][CH:22]=2)=[CH:17][CH:16]=1.C(N(CC)CC)C.[C:37](Cl)(=[O:41])[C:38]([CH3:40])=[CH2:39]>C(OCC)(=O)C.O>[C:37]([O:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][O:14][... | 2 |
[F:1][C:2]([N+:8]([O-:10])=[O:9])([N+:5]([O-:7])=[O:6])[CH2:3][OH:4].FC(F)(F)C(O[CH2:16][N:17]([N+:19]([O-:21])=[O:20])[CH3:18])=O.[Cl-].[Na+]>C(#N)C>[F:1][C:2]([N+:8]([O-:10])=[O:9])([N+:5]([O-:7])=[O:6])[CH2:3][O:4][CH2:16][N:17]([N+:19]([O-:21])=[O:20])[CH3:18] | 1 |
[OH:1][C@@H:2]1[CH2:7][N:6]([C:8]([O:10][CH2:11][C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)=[O:9])[C@H:5]([CH3:18])[CH2:4][CH2:3]1.C[N+]1([O-])CCOCC1>C(Cl)Cl.[Ru]([O-])(=O)(=O)=O.C([N+](CCC)(CCC)CCC)CC>[CH3:18][C@@H:5]1[CH2:4][CH2:3][C:2](=[O:1])[CH2:7][N:6]1[C:8]([O:10][CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[CH:14]... | 1 |
C1(CC1)C(=O)N[C@@H]1CN(CC1)C(=O)OC(C)(C)C.C(=O)(OC(C)(C)C)[C@@H](C(=O)O)C(CC1=C(C=CC=C1)F)N>>C(C)(C)(C)OC(N[C@H](CC1=C(C=CC=C1)F)CC(=O)N1C[C@H](CC1)NC(=O)C1CC1)=O | 5 |
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