text
stringlengths 25
599
| label
int64 0
999
|
|---|---|
C1CCOC1.CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)c[nH]2)CC1.CCOCC.CI.[H-]~[Na+]>>Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(C(=O)OC(C)(C)C)CC1 | 404 |
C1CNCCN1.CN(C)C=O.COc1c(Br)cc(C(=O)N2CCOc3ncc(-c4cccc([N+](=O)[O-])c4)cc32)cc1Br.[Br-].[Li+]>>O=C(c1cc(Br)c(O)c(Br)c1)N1CCOc2ncc(-c3cccc([N+](=O)[O-])c3)cc21 | 786 |
CC(=O)O[BH-](OC(C)=O)OC(C)=O.ClCCl.N#Cc1ccc2c3c1O[C@H]1C4(CC[C@H]5[C@@H](C2)NCC[C@]315)OCCO4.O=CC1CCC1.[Na+]>>N#Cc1ccc2c3c1O[C@H]1C4(CC[C@H]5[C@@H](C2)N(CC2CCC2)CC[C@]315)OCCO4 | 484 |
CCO.CS(=O)(=O)OCCC(c1ccccc1)c1ccccc1.O=C([O-])[O-]~[K+]~[K+].c1ccc(CN2CCCNCC2)cc1>>c1ccc(CN2CCCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1 | 496 |
CO.COCCCOc1cc(C=O)ccc1OC.[BH4-]~[Na+]>>COCCCOc1cc(CO)ccc1OC | 356 |
CCO.Cl[Sn]Cl.O.O.O=C1c2ccc([N+](=O)[O-])cc2COc2cc(-n3cnnn3)ccc21>>Nc1ccc2c(c1)COc1cc(-n3cnnn3)ccc1C2=O | 706 |
C=COCCO.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(=O)CCCCCCBr.Cc1ccccc1.O.[H-].[I-].[Na+]>>C=COCCOCCCCCCC(=O)OCC | 95 |
C1CCOC1.COC(=O)c1ccc(O)c2[nH]c(-c3ccc(F)cc3)nc12.CO~O.O~[Li]O>>O=C(O)c1ccc(O)c2[nH]c(-c3ccc(F)cc3)nc12 | 247 |
O=C(O)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1.O=c1[nH]c2ccccc2n1C1CCNCC1>>O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 | 44 |
CCN(Cc1ccc(OCCN2CCCC2)cc1)c1cc(OC)ccc1C1CCCc2cc(O[Si](C)(C)C(C)(C)C)ccc2C1.COc1ccc(C2CCCc3cc(O[Si](C)(C)C(C)(C)C)ccc3C2)c(CCN)c1.Cl~O=C(O)c1ccc(OCCN2CCCC2)cc1>>CCN(Cc1ccc(OCCN2CCCC2)cc1)c1cc(OC)ccc1C1CCCc2cc(O)ccc2C1 | 754 |
CO.COC(=O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/[C@@H](O)CCC1CC1.[Na+].[OH-]>>O=C(O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/[C@@H](O)CCC1CC1 | 88 |
C1CCOC1~CO.C[Si](C)(C)C=[N+]=[N-].O=C(O)CCCC(=O)O>>COC(=O)CCCC(=O)O | 17 |
CC(=O)C1CN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)C1.CCCON.CO.Cl.ClCCl>>CCCO/N=C(/C)C1CN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)C1 | 86 |
CC(C)(C)C(=O)Nc1ccc(-c2cc(=O)c3c(NC(=O)C(C)(C)C)c(F)c(CO)c(F)c3o2)cc1F.CCN(CC)CC.CN(C)C=O.CS(=O)(=O)Cl.O>>CC(C)(C)C(=O)Nc1ccc(-c2cc(=O)c3c(NC(=O)C(C)(C)C)c(F)c(COS(C)(=O)=O)c(F)c3o2)cc1F | 0 |
CC#CC(CC(=O)OCC)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1.CCO.Cl.O.[K+]~[OH-]>>CC#CC(CC(=O)O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1 | 7 |
CC(C)S(=O)(=O)Cl.Cn1c(-c2cncc(CN)c2)cc2ccc(Cl)cc21>>CC(C)S(=O)(=O)NCc1cncc(-c2cc3ccc(Cl)cc3n2C)c1 | 493 |
CC(C)(C)[O-].CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CCc1cc(-c2cnn(C)c2)ccc1N.Cn1cnc2cnc(Cl)cc21.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd].[Pd]>>CCc1cc(-c2cnn(C)c2)ccc1Nc1cc2c(cn1)ncn2C | 352 |
C[Si](C)(C)C#CCCn1cc2cccc(Cl)c2n1.C[Si](C)(C)C#CCCn1ncc2cccc(Cl)c21>>C#CCCn1cc2cccc(Cl)c2n1 | 337 |
C1COCCO1.CC(=O)O.CC1(CO[Si](C)(C)C(C)(C)C)Cc2nnc(-c3ccccc3C(F)(F)F)n2CCS1.Cc1ccccc1.Cl.O=C([O-])O.[Na+]>>CC1(CO)Cc2nnc(-c3ccccc3C(F)(F)F)n2CCS1 | 708 |
CC(=O)O.COc1ccc2cc[nH]c2c1.[BH3-]C#N~[Na+]>>COc1ccc2c(c1)NCC2 | 672 |
CC(C)(C)[Si](C)(C)c1ncc(C2(O)CCN(C(=O)OCc3ccccc3)CC2)s1.CO.[C]~[Pd].[H][H]>>CC(C)(C)[Si](C)(C)c1ncc(C2(O)CCNCC2)s1 | 428 |
CCCCCc1nc2c(N)nc3ccccc3c2n1CCCCN.O=S(=O)(Cl)c1ccccc1>>CCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)c1ccccc1 | 43 |
CCN(C(C)C)C(C)C.CS(C)=O.Cc1cccc(-c2csc(N3CCNCC3)n2)c1.O.O=C(Nc1cccnc1)OCC(Cl)(Cl)Cl>>Cc1cccc(-c2csc(N3CCN(C(=O)Nc4cccnc4)CC3)n2)c1 | 980 |
COCCOc1cc2c(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(-c3cccc(OCC(=O)NC(C)C)c3)nc2cc1OC.ClCCl.O=C(O)C(F)(F)F>>COCCOc1cc2c(Nc3ccc4[nH]ncc4c3)nc(-c3cccc(OCC(=O)NC(C)C)c3)nc2cc1OC | 896 |
CC#N.COc1ccc(B(O)O)cc1F.O=C([O-])[O-].O=c1cc(Cl)nc2ccc(Br)cn12.[K+].[K+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>>COc1ccc(-c2ccc3nc(Cl)cc(=O)n3c2)cc1F | 833 |
COC(=O)c1ccc(C(=O)NN=C(C)c2csc(-c3ccc(C(C)(C)C)cc3)c2O)cc1F.[Na+].[OH-]>>CC(=NNC(=O)c1ccc(C(=O)O)c(F)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O | 247 |
CCN(CC)CC.CN(C)C(On1nnc2cccnc21)=[N+](C)C~F[P-](F)(F)(F)(F)F.CS(C)=O.Cc1cnc(C(=O)O)nc1.N[C@H]1CCN(c2nccn3cccc23)C1>>Cc1cnc(C(=O)N[C@H]2CCN(c3nccn4cccc34)C2)nc1 | 951 |
Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1.N#Cc1ccc(C(=O)CSCC(F)(F)F)cc1.OCCO>>N#Cc1ccc(C2(CSCC(F)(F)F)OCCO2)cc1 | 93 |
BrCC1CCOCC1.CC1(C)COc2cc3c(cc21)C1(CO3)C(=O)Nc2ccccc21.FC(F)(F)c1ccc(CBr)o1.O=C1Nc2ccccc2C12COc1cc3c(cc12)OCO3>>O=C1N(CC2CCOCC2)c2ccccc2C12COc1cc3c(cc12)OCO3 | 367 |
CC(=O)O[BH-](OC(C)=O)OC(C)=O~[Na+].CCN(CC)CC.CO.Cc1cc2[nH]c(=O)n(C3CCNCC3)c2cc1C.ClCCl.O=C1CCOCC1.[BH3-]C#N~[Na+].[BH4-]>>Cc1cc2[nH]c(=O)n(C3CCN(C4CCOCC4)CC3)c2cc1C | 187 |
CC(C)(C)OC(=O)N1[C@H]([C@@H](C(=O)O)c2ccc(Cl)cc2F)CCC1(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C~F[P-](F)(F)(F)(F)F.C[C@@H]1C[C@@H](O)c2ncnc(N3CCNCC3)c21~Cl~Cl.Cc1cc(C)nc(C)c1.ClCCl>>C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4F)[C@@H]4CCC(C)(C)N4C(=O)OC(C)(C)C)CC3)c21 | 146 |
CN(C)C=O.COCOc1c(C)cc(O)cc1Cl.ClCC=C(Cl)Cl.O=C([O-])[O-]~[K+]~[K+]>>COCOc1c(C)cc(OCC=C(Cl)Cl)cc1Cl | 119 |
C1CCOC1.CCCc1c(OCc2ccc(C=CC(=O)OC)cc2)ccc(C(C)=O)c1O.CO.Cl.O.O.[Li+].[OH-]>>CCCc1c(OCc2ccc(C=CC(=O)O)cc2)ccc(C(C)=O)c1O | 58 |
CC1(C)CCC(CNC(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CO.O.O=C([O-])[O-]~[K+]~[K+].O=C([O-])[O-]~[Na+]~[Na+]>>CC1(C)CCC(CN)N(C(=O)OC(C)(C)C)C1 | 805 |
CCc1nc(SC)nc(Cl)c1C(C)CC.CN1CCN(C)C1=O.Cc1ccc(S(=O)[O-])cc1.NCC(F)(F)F.O.[Na+]>>CCc1nc(SC)nc(NCC(F)(F)F)c1C(C)CC | 110 |
CC(C)(C)OC(=O)COc1cccc(CN)c1.CC(C)(C)c1ccc(C=O)cc1.CO.O.O=C([O-])O~[Na+].[BH4-]~[Na+]>>CC(C)(C)OC(=O)COc1cccc(CNCc2ccc(C(C)(C)C)cc2)c1 | 683 |
CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.CCO.[BH4-].[Na+]>>CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C | 91 |
C1CCOC1~Cc1ccccc1.COB(OC)OC.COc1cc(Br)ccc1Cl.[Li]CCCC>>COc1cc(B(O)O)ccc1Cl | 789 |
CCCCO.CCOC(=O)CC(=O)c1cccc(F)c1.Cc1ccc(S(=O)(=O)O)cc1.Nc1[nH]ncc1-c1ccccn1>>O=c1cc(-c2cccc(F)c2)[nH]c2c(-c3ccccn3)cnn12 | 513 |
CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccccc2F)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1.ClCCl.O=C(O)C(F)(F)F>>O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(C#Cc3ccccc3F)cc2N1 | 930 |
CC(C(=O)Cl)(c1ccccc1)c1ccccc1.NCC1CC1>>CC(C(=O)NCC1CC1)(c1ccccc1)c1ccccc1 | 45 |
CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)O)cc3OC)nc2N1C(C)C.Cl~NC1CCN(C2CCN(CC3CC3)CC2)CC1>>CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CCN(C5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C | 334 |
CN(C)C=O.CP(C)(=O)c1ccc(N)cc1.Clc1ncc(Cl)c(Cl)n1.O=C([O-])O~[Na+].O=C([O-])[O-]~[K+]~[K+]>>CP(C)(=O)c1ccc(Nc2nc(Cl)ncc2Cl)cc1 | 352 |
CCCCBr.OC(Cn1cncn1)c1ccc(Cl)cc1.[H-]~[Na+]>>CCCCOC(Cn1cncn1)c1ccc(Cl)cc1 | 95 |
BrBr.C1CCOC1.CC(=O)O.CCOC(=O)CC1CCc2c1[nH]c1ccncc21.ClCCl.O=C([O-])O.[Na+].[Zn].c1ccncc1>>CCOC(=O)CC1CCc2c1[nH]c1c(Br)cncc21 | 381 |
CC(C)NC(C)C.CS(C)=O.Cl~N[C@H]1C[C@H](n2c(=O)n(C3CC3)c3nccnc32)C1.Cn1c(Cl)nc2ccccc21>>Cn1c(N[C@@H]2C[C@@H](n3c(=O)n(C4CC4)c4nccnc43)C2)nc2ccccc21 | 544 |
CC(=O)[O-]~CC(=O)[O-]~[Pd+2].CC(C)(C)[O-]~[Na+].CC1(C)c2ccccc2-c2ccc(Br)cc21.CC1(C)c2ccccc2-c2ccc(N)cc21.Cc1ccccc1.[Fe+2]~c1ccc(P(c2ccccc2)[c-]2cccc2)cc1~c1ccc(P(c2ccccc2)[c-]2cccc2)cc1>>CC1(C)c2ccccc2-c2ccc(Nc3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21 | 405 |
BrB(Br)Br.COc1ccc(C(=O)N2CCOc3cnccc32)cc1Cl.Cl.ClCCl.O=C([O-])O~[Na+]>>O=C(c1ccc(O)c(Cl)c1)N1CCOc2cnccc21 | 786 |
C1CCOC1.CCN(CC)CC.CCOC(C)=O.CCS(=O)(=O)Cl.Fc1ccc(-c2ccncc2)c(OC2CCNC2)c1.O=C([O-])O~[Na+]>>CCS(=O)(=O)N1CCC(Oc2cc(F)ccc2-c2ccncc2)C1 | 584 |
BrB(Br)Br.COCC1c2ccccc2CCN1c1nc(Nc2ccc(F)cc2)nc(C)c1C>>Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2CO)c1C | 423 |
CCO.O=[N+]([O-])c1cccc(Cl)c1NCCCO.[H][H]>>Nc1cccc(Cl)c1NCCCO | 1 |
CN(C)C(On1nnc2cccnc21)=[N+](C)C~F[P-](F)(F)(F)(F)F.COc1ccc(F)cc1N1CCNCC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O>>COc1ccc(F)cc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1 | 146 |
CC(=O)c1c(C)cc(I)cc1Cl.CCCC[N+](CCCC)(CCCC)CCCC.CN(C)C=O.COc1ccc(O)cc1.O=P([O-])([O-])[O-].[Br-].[Cu]I.[K+].[K+].[K+]>>COc1ccc(Oc2cc(C)c(C(C)=O)c(Cl)c2)cc1 | 382 |
CCOC(=O)Cl.Cc1cc2c(cc1F)CC(=O)N2C1CCN(C2(C)CCNC2)CC1>>CCOC(=O)N1CCC(C)(N2CCC(N3C(=O)Cc4cc(F)c(C)cc43)CC2)C1 | 219 |
CC(C)(C)OC(=O)c1ccc(CN2CN(c3ccccc3)C3(CCNCC3)C2=O)cc1.CC1(C)C(=O)N(CCCCl)c2ccccc21.CCC(C)=O.CO~ClCCl.O=C([O-])[O-]~[K+]~[K+].[I-]~[Na+]>>CC(C)(C)OC(=O)c1ccc(CN2CN(c3ccccc3)C3(CCN(CCCN4C(=O)C(C)(C)c5ccccc54)CC3)C2=O)cc1 | 138 |
C#C[Si](C)(C)C.CCN(CC)CC.CCOC(C)=O.FC(F)(F)c1cccc(Br)c1.[Cu]I.c1ccc([P]([Pd][P](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1>>C[Si](C)(C)C#Cc1cccc(C(F)(F)F)c1 | 671 |
CCCC[N+](CCCC)(CCCC)CCCC~[I-].COC(=O)c1nn(-c2cccc(Br)c2)c2ccc(CCl)cc12.ClCCl.O.[C-]#N~[Na+]>>COC(=O)c1nn(-c2cccc(Br)c2)c2ccc(CC#N)cc12 | 38 |
C1CCOC1.COC(=O)C(CO[Si](C(C)C)(C(C)C)C(C)C)c1cnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1.[Al+3]~[H-]~[H-]~[H-]~[H-]~[Li+]>>CC(C)[Si](OCC(CO)c1cnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1)(C(C)C)C(C)C | 343 |
CO.COCCOc1cc2ncc3c(N)nc(Cl)cc3c2cc1OC.O.[Na]>>COCCOc1cc2ncc3c(N)nc(OC)cc3c2cc1OC | 433 |
CO.C[O-]~[Na+].Cc1cc(C(F)(F)F)c(C#N)c(Cl)n1>>COc1nc(C)cc(C(F)(F)F)c1C#N | 433 |
C1CCOC1.CO.COC(=O)C(Cc1ccc(OCc2nc3ccc(Oc4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc3n2C)cc1)OCc1ccc(F)cc1.Cl.O.O=C([O-])O.[Na+].[Na+].[OH-]>>Cn1c(COc2ccc(CC(OCc3ccc(F)cc3)C(=O)O)cc2)nc2ccc(Oc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc21 | 88 |
C1COCCO1.CC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N(C)C)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.[Li+]~[OH-]>>CN(C)C(=O)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1 | 497 |
CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C~F[P-](F)(F)(F)(F)F.ClC(Cl)Cl.Cn1cc(Br)c(-c2cccc(N)c2)n1.O=C(O)Cc1ccc([N+](=O)[O-])cc1.O~On1nnc2ccccc21.O~[Cl-]~[Na+]>>Cn1cc(Br)c(-c2cccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)c2)n1 | 365 |
COc1ccc(Cn2cc(-c3cc4n(-c5cc(NC(=O)c6cc(N7CCOCC7)cc(S(F)(F)(F)(F)F)c6)ccc5C)ccn4n3)cn2)cc1.O=C(O)C(F)(F)F>>Cc1ccc(NC(=O)c2cc(N3CCOCC3)cc(S(F)(F)(F)(F)F)c2)cc1-n1ccn2nc(-c3cn[nH]c3)cc12 | 940 |
CO.Nc1cc(Oc2ccc(F)cc2)ccc1[N+](=O)[O-].O=C[O-].[NH4+].[Pd]>>Nc1ccc(Oc2ccc(F)cc2)cc1N | 335 |
CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4(CO)CCCC4)CC3)noc12.CN(C)Cc1c(Oc2ccc(F)cc2)ccc2c(CCC3CCNCC3)noc12.O=Cc1ccccc1>>CN(C)Cc1c(Oc2ccc(F)cc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12 | 567 |
CN(C)C=O.COc1cc(N)c(Cl)cc1C(=O)NCC1CCNCC1.Cl.Cl.ClCCCCCOc1ccccc1.O.O=C([O-])[O-].[K+].[K+]>>COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCOc2ccccc2)CC1 | 138 |
CC1CCCO1.N#CC1(c2ccc([N+](=O)[O-])cc2)CCC1.[H][H].[Pd]>>N#CC1(c2ccc(N)cc2)CCC1 | 1 |
C1=CCCCC1.CCN(CC)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.CCO.CO.O.O=C([O-])O.[Na+].[Pd]>>CCN(CC)CCNS(=O)(=O)c1ccc(N)cc1 | 401 |
C1CCOC1.CCO.CCOC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1.[Li+]~[OH-].[Na+]~[OH-]>>O=C(O)c1cn(Cc2ccccc2)nc1-c1ccccc1 | 171 |
C#CCOc1cccc2c1ccc1nc3cccc(C(=O)O)c3nc12.CN(C)CCN>>C#CCOc1cccc2c1ccc1nc3cccc(C(=O)NCCN(C)C)c3nc12 | 674 |
CO.O=C(Cl)C(=O)Cl.O=C(O)c1ccc2sccc2c1>>COC(=O)c1ccc2sccc2c1 | 33 |
BrCC1CC1.CCOC(C)=O.CN(C)C=O.O=C([O-])[O-]~[K+]~[K+].OCc1cc(O)cc(OCc2ccccc2)c1>>OCc1cc(OCc2ccccc2)cc(OCC2CC2)c1 | 75 |
CC1(C)Nc2ccccc2-c2c([N+](=O)[O-])cnn21.CCO.[H][H].[Pd]>>CC1(C)Nc2ccccc2-c2c(N)cnn21 | 628 |
CCN(C(C)C)C(C)C.CN.CN(C)C(On1nnc2ccccc21)=[N+](C)C~F[P-](F)(F)(F)(F)F.CN1CCCC1=O.O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1>>CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1 | 334 |
CCCP(=O)=O.CCN(CC)CC.CCn1cc(C(=O)O)cn1.Cc1cc(Cl)ccc1C1CCCNC1~Cl.ClCCl>>CCn1cc(C(=O)N2CCCC(c3ccc(Cl)cc3C)C2)cn1 | 733 |
CC#N.CC1CCN(c2nc(C(F)(F)F)ccc2CN)CC1.CCN(CC)CC.COCCOc1ccc(NC(=O)Oc2ccccc2)cn1>>COCCOc1ccc(NC(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cn1 | 488 |
CC(C)(C)C(O)Cn1ccnc1.CN(C)C=O.Cc1ccccc1.O=[N+]([O-])c1ccc(F)cc1.[H-]~[Na+].[H][H].[Mn+4]~[O-2]~[O-2]>>CC(C)(C)C(Cn1ccnc1)Oc1ccc([N+](=O)[O-])cc1 | 485 |
CC(=O)O.CC(O)c1cccc2c1S(=O)(=O)c1ccccc1O2.[O-][Cl+3]([O-])([O-])O.[OH-].[OH-].[Pd+2]>>CCc1cccc2c1S(=O)(=O)c1ccccc1O2 | 447 |
C1COCCO1.CC(C)(C)OC(=O)N[C@@H]1CC[C@H](Cn2ncc3cnc(Cl)nc32)CC1.CC(C)(C)[O-].CC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1.CCOC(C)=O.Cc1ccc(N)cc1S(N)(=O)=O.O.[Na+]>>Cc1ccc(Nc2ncc3cnn(C[C@H]4CC[C@@H](NC(=O)OC(C)(C)C)CC4)c3n2)cc1S(N)(=O)=O | 592 |
Cl~N#Cc1cc(CN2CC[C@H](N)C2=O)cs1.O=C(Nc1ccc2ccc(S(=O)(=O)Cl)cc2c1)OCc1ccccc1>>N#Cc1cc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(NC(=O)OCc5ccccc5)cc4c3)C2=O)cs1 | 596 |
CC(C)COc1cc(F)cc(B(O)O)c1.CC(C)c1cccc(C(C)C)c1N1CCN(c2c(C(C)C)cccc2C(C)C)C1.CCCO.C[C@@H]1CN(c2nc(Cl)c(F)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1.Cl[Pd]Cl.Clc1cccnc1.O=C([O-])[O-]~[K+]~[K+]>>CC(C)COc1cc(F)cc(-c2nc(N3C[C@@H](C)CC3(C)C)c(C(=O)NS(=O)(=O)c3cccc(N)n3)cc2F)c1 | 865 |
CCCCCCC/C=C/C(=O)O.Cl.Cl.c1ccc(CN2CCNCC2)cc1>>CCCCCCC/C=C/C(=O)N1CCN(Cc2ccccc2)CC1 | 870 |
C1CCOC1~O.CS(=O)(=O)N1CCc2cc([N+](=O)[O-])ccc21.[Cl-]~[NH4+].[Fe]>>CS(=O)(=O)N1CCc2cc(N)ccc21 | 1 |
CC(C)=O.O.O=S(=O)(O)O.O=c1cc(-c2ccc(N3CCC4(CC3)OCCO4)cc2)[nH][nH]1>>O=C1CCN(c2ccc(-c3cc(=O)[nH][nH]3)cc2)CC1 | 251 |
CI.COC(=O)C(C)(Cc1ccc(O)cc1)NC(=O)OC1C2CC3CC(C2)CC1C3.O=C([O-])[O-].[K+].[K+]>>COC(=O)C(C)(Cc1ccc(OC)cc1)NC(=O)OC1C2CC3CC(C2)CC1C3 | 62 |
CCN(CC)CC.ClCCl.O=C(Cl)N1CCCC1.O=C(O)C(F)(F)F~O=C1CC2CNCC2C1.O=C(O)CC(O)(CC(=O)O)C(=O)O>>O=C1CC2CN(C(=O)N3CCCC3)CC2C1 | 258 |
CN(C)C=O.Cc1cc(C=O)cc(C)c1O.Fc1ccccc1CBr.O=C([O-])[O-].[K+].[K+]>>Cc1cc(C=O)cc(C)c1OCc1ccccc1F | 127 |
CS(N)(=O)=O.O=C(O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)cnc12>>CS(=O)(=O)NC(=O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)cnc12 | 991 |
BrCc1cccc(-c2ccccc2)c1.CC#CC(c1ccc(N)cc1)C(C(=O)OC)C(=O)OC.CCOC(C)=O.CN(C)C=O.O=C([O-])[O-].[K+].[K+]>>CC#CC(c1ccc(NCc2cccc(-c3ccccc3)c2)cc1)C(C(=O)OC)C(=O)OC | 272 |
CCOC(=O)N1CCNCC1.Cc1cccc(N=C=O)c1.ClCCl>>CCOC(=O)N1CCN(C(=O)Nc2cccc(C)c2)CC1 | 323 |
C1CCOC1.CO.O=C1C(NS(=O)(=O)c2ccccc2)Cc2cc(-c3ccccc3)ncc2N1Cc1ccccc1>>O=S(=O)(NC1Cc2cc(-c3ccccc3)ncc2N(Cc2ccccc2)C1)c1ccccc1 | 533 |
CCN=C=NCCCCN(C)C.CN(C)C=O.Cc1cc(C(N)=O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.On1nnc2ccccc21.c1ccc(-c2c[nH]c(C3CCCCN3)n2)cc1>>Cc1cc(C(N)=O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)N1CCCCC1c1nc(-c2ccccc2)c[nH]1 | 146 |
CO.NC(CC(=O)O)c1cccc(I)c1.O=S(Cl)Cl>>COC(=O)CC(N)c1cccc(I)c1 | 17 |
C=CC(=O)Cl.N#Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4)n4ccnc(N)c34)cc2)c1>>C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C#N)ccn3)cc2)c2c(N)nccn12 | 135 |
C1CCOC1.CC(=O)N[Si](C)(C)C.CCOC(C)=O.N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(S/C=C\c3cccnc3)CS[C@H]12.O.O=C(Cl)Cc1ccccc1>>O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(S/C=C\c3cccnc3)CS[C@H]12 | 159 |
CCC(C)=O.CCCCCCCCCCCCCCBr.O=C([O-])[O-]~[K+]~[K+].Oc1ccc(Br)c(F)c1>>CCCCCCCCCCCCCCOc1ccc(Br)c(F)c1 | 75 |
CC(C)(C)OC(=O)N1CCC2c3cc(I)ccc3OC2C1.CC(C)(C)[O-]~[Na+].CN(C)C=O.Cc1ccc2ccc3ccc(C)nc3c2n1.Sc1cccc(Cl)c1.[Cu]I>>CC(C)(C)OC(=O)N1CCC2c3cc(Sc4cccc(Cl)c4)ccc3OC2C1 | 565 |
C#Cc1ccc2cc(OC)ccc2c1.CCCCN.CCOCC.Cc1cc(I)ccc1N.[Cu]I.c1ccc([P](c2ccccc2)(c2ccccc2)[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>>COc1ccc2cc(C#Cc3ccc(N)c(C)c3)ccc2c1 | 664 |
CO.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC(C(=O)O)CC3)CC2)cc(C)c1OCc1ccccc1.[H][H].[Pd]>>Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC(C(=O)O)CC3)CC2)cc(C)c1O | 23 |