SMILES
stringlengths 6
97
| docking_1syh
float64 -10
256
| docking_4lde
float64 -10
13.3
| docking_6y2f
float64 -9.4
-2.3
| time (s)
float64 3.66
126
| SELFIES
stringlengths 18
395
| SAFE
stringlengths 10
119
| Deep SMILES
stringlengths 6
103
|
|---|---|---|---|---|---|---|---|
O=C(COc1cccc(Cl)c1)Nc1ccccc1 | -6.8 | -8.4 | -5.9 | 15.014355 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cccc(Cl)c1.c15ccccc1.O=C2C3.O34.N25 | O=CCOcccccCl)c6))))))))Ncccccc6 |
Nc1cccc(/C=C/c2nc(N)nc(N)c2-c2ccc(Cl)c(Cl)c2)c1 | -2.4 | -9 | -8 | 25.450779 | [N][C][=C][C][=C][C][Branch2][Ring1][#C][/C][=C][/C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch2] | C=3c1nc(N)nc(N)c14.Nc1cccc(C=3)c1.c14ccc(Cl)c(Cl)c1 | Nccccc/C=C/cncN)ncN)c6-ccccCl)cCl)c6))))))))))))))c6 |
Cc1cn(CC(=S)NCCc2c[nH]c3ccccc23)c(=O)[nH]c1=O | -4.1 | -9.7 | -6.6 | 29.021224 | [C][C][=C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=S][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][=Branch1][=O] | Cc1cn5c(=O)[nH]c1=O.c16c[nH]c2ccccc12.C5C(=S)N4.C4C6 | CccnCC=S)NCCcc[nH]cccccc96))))))))))))))c=O)[nH]c6=O |
Brc1ccccc1-c1ccc2ccccc2n1 | -6.1 | -9.7 | -6 | 8.433912 | [Br][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c13ccc2ccccc2n1.Brc1ccccc13 | Brcccccc6-ccccccccc6n%10 |
C=CC1(OC)CC1C(=O)OCC | -5.8 | -5.7 | -3.9 | 8.137346 | [C][=C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C] | C=CC13CC15.C25=O.O3C.O24.C4C | C=CCOC))CC3C=O)OCC |
Cc1cc(C)c(CC(=O)O)cc1C | -8.4 | -7.9 | -5 | 6.93904 | [C][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][O][C] | Cc1cc(C)c2cc1C.C2C(=O)O | CcccC)cCC=O)O)))cc6C |
CC(NC(=O)c1ccccc1)C1CCCCC1 | -5.5 | -8.4 | -5.2 | 10.081326 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c14ccccc1.C15CCCCC1.CC35.C24=O.N23 | CCNC=O)cccccc6))))))))CCCCCC6 |
COc1ccc2nc3c(C)c4ccn(O)cc4c(C)c3c2c1 | 1.7 | -8.4 | -6.7 | 9.976618 | [C][O][C][=C][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2nc3c(C)c4ccn(O)cc4c(C)c3c2c1.CO5 | COccccnccC)cccnO)cc6cC)c%10c%13c%17 |
OC(c1cccnc1)C(CCc1ccccn1)c1ccccn1 | -5.5 | -8.7 | -6.6 | 25.487122 | [O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | OC4C2CC3.c14cccnc1.c13ccccn1.c12ccccn1 | OCccccnc6))))))CCCcccccn6))))))))cccccn6 |
OCC1OC(O)CC(O)C1O | -7.1 | -6 | -5.1 | 5.69955 | [O][C][C][O][C][Branch1][C][O][C][C][Branch1][C][O][C][Ring1][Branch2][O] | C12OC(O)CC(O)C1O.OC2 | OCCOCO)CCO)C6O |
COC1OC(C)C(O)CC1OS(=O)(=O)c1ccc(C)cc1 | -3.7 | -9.3 | -5.8 | 19.309944 | [C][O][C][O][C][Branch1][C][C][C][Branch1][C][O][C][C][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | O3S(=O)(=O)c1ccc(C)cc1.C12OC(C)C(O)CC13.CO2 | COCOCC)CO)CC6OS=O)=O)ccccC)cc6 |
COC(=O)N1CCNCC1 | -5.7 | -5.2 | -3.9 | 5.061644 | [C][O][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1] | N13CCNCC1.C23=O.CO2 | COC=O)NCCNCC6 |
CCOC1=C(c2ccc(C(C)(C)C)cc2)C(=O)NC1=O | -2.7 | -9 | -5.3 | 13.900067 | [C][C][O][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][S][=O] | O3C1=C(c2ccc4cc2)C(=O)NC1=O.C4(C)(C)C.CC3 | CCOC=CccccCC)C)C))cc6))))))C=O)NC5=O |
CCCCN(CCCC)C(=O)c1ccccc1 | -6.2 | -7.6 | -4.8 | 14.444444 | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1.CCCC3.C4CCC.N234.C25=O | CCCCNCCCC))))C=O)cccccc6 |
CSc1nc(N)nc2n[nH]nc12 | -7.5 | -6.8 | -4.8 | 5.421479 | [C][S][C][=N][C][Branch1][C][N][=N][C][=N][NH1][N][=C][Ring1][#Branch2][Ring1][Branch1] | c13nc(N)nc2n[nH]nc12.CS3 | CScncN)ncn[nH]nc95 |
COC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 | -0.3 | -3.2 | -7.1 | 21.914208 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][S][Ring1][#Branch1] | c15c2ccc(=O)cc-2oc2cc(O)ccc12.c14ccccc15.C34=O.CO3 | COC=O)cccccc6-ccccc=O)cc-6occcO)ccc%146 |
CN(C)c1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1 | 16.6 | -8.8 | -5.8 | 19.585637 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=N][/C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c13ccc(C=Nc2ccc(S(N)(=O)=O)cc2)cc1.CN3C | CNC)cccc/C=N/ccccSN)=O)=O))cc6))))))))cc6 |
CN(C)S(=O)(=O)c1ccc(CCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 | 0.6 | -8.6 | -6.8 | 30.132092 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring2] | S3(=O)(=O)c1ccc5cc1.c16ccc(S4(=O)=O)cc1.CN3C.C5C6.N4(C)C | CNC)S=O)=O)ccccCCccccS=O)=O)NC)C)))cc6))))))))cc6 |
CCCCNCCCNCCCC | -5.7 | -5.7 | -3.7 | 14.1063 | [C][C][C][C][N][C][C][C][N][C][C][C][C] | CCCC1.C2CC3.C4CCC.N12.N34 | CCCCNCCCNCCCC |
COc1ccc(NC(=O)C2=C(SC)C(C#N)C(=O)N=C2N)cc1 | 2.6 | -7.9 | -6.1 | 23.375306 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][S][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][=C][Ring1][O][N][C][=C][Ring2][Ring1][Branch1] | C3(=O)C1=C(SC)C(C#N)C(=O)N=C1N.c14ccc5cc1.CO4.N35 | COccccNC=O)C=CSC))CC#N))C=O)N=C6N)))))))))cc6 |
CCc1ccc(C(C)(C)C)cc1 | -6.9 | -7.2 | -4.2 | 5.664109 | [C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c12ccc3cc1.C3(C)(C)C.CC2 | CCccccCC)C)C))cc6 |
COc1ccc(CCC2(C)OC(C)C(C)O2)cc1 | -5.9 | -8.3 | -5.3 | 12.186849 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Branch1][C][C][O][Ring1][Branch2][C][=C][Ring1][S] | C14(C)OC(C)C(C)O1.c13ccc5cc1.C5C4.CO3 | COccccCCCC)OCC)CC)O5)))))))cc6 |
CCCC(C)(C)COC(=O)c1ccccc1 | -6.1 | -7.7 | -5.2 | 11.577079 | [C][C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCCC(C)(C)C3.c14ccccc1.C24=O.O23 | CCCCC)C)COC=O)cccccc6 |
COC(CO)(OC)c1ccccc1 | -5.6 | -6.1 | -4.4 | 7.933989 | [C][O][C][Branch1][Ring1][C][O][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.C234CO.CO2.O3C | COCCO))OC))cccccc6 |
CC(=O)Oc1c(C)cc(O)c2ccccc12 | -7.9 | -8.3 | -5.7 | 7.607208 | [C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1] | c14c(C)cc(O)c2ccccc12.CC3=O.O34 | CC=O)OccC)ccO)cccccc%106 |
CCOC(=O)C1=[N+]([O-])OC2=C(O)CCCC21 | -7.8 | -7.9 | -5.3 | 8.737475 | [C][C][O][C][=Branch1][C][=O][C][=N+1][Branch1][C][O-1][O][C][=C][Branch1][C][O][C][C][C][C][Ring1][#Branch1][Ring1][O] | C3(=O)C1=[N+]([O-])OC2=C(O)CCCC21.CC4.O34 | CCOC=O)C=[N+][O-])OC=CO)CCCC69 |
CCOCCOc1nc(C)cc(C)c1C#N | -6.7 | -6.5 | -4.8 | 12.15442 | [C][C][O][C][C][O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N] | c15nc(C)cc(C)c1C#N.C3C4.CC2.O23.O45 | CCOCCOcncC)ccC)c6C#N |
CCOC(=O)CNc1ccc(C(=O)OCC)s1 | -6.5 | -6.6 | -4.8 | 16.067727 | [C][C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][S][Ring1][#Branch2] | c17ccc8s1.C2(=O)C6.C38=O.CC4.O24.N67.O35.C5C | CCOC=O)CNccccC=O)OCC))))s5 |
CCN(CC)CCSc1nc2c([N+](=O)[O-])cccc2[nH]1 | -5.1 | -7.8 | -5.5 | 19.598423 | [C][C][N][Branch1][Ring1][C][C][C][C][S][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N] | c17nc2c([N+](=O)[O-])cccc2[nH]1.N345.C5C6.CC3.C4C.S67 | CCNCC))CCScncc[N+]=O)[O-]))cccc6[nH]9 |
O=c1nc(N2CCCCC2)sc2[nH]c3ccccc3c12 | 3.8 | -9.2 | -6.3 | 9.756719 | [O][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][S][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=Ring1][=Branch2] | O=c1nc4sc2[nH]c3ccccc3c12.N14CCCCC1 | O=cncNCCCCC6))))))sc[nH]cccccc6c%139 |
CCCCCCOCC(=O)O | -6.7 | -5.5 | -3.9 | 9.862024 | [C][C][C][C][C][C][O][C][C][=Branch1][C][=O][O] | CCCCCC1.C2C(=O)O.O12 | CCCCCCOCC=O)O |
O=C1NCC(Nc2ccccc2Cl)C(=O)N1 | -8.3 | -8.1 | -5.5 | 9.20127 | [O][=C][N][C][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][Ring1][#C] | O=C1NCC4C(=O)N1.c13ccccc1Cl.N34 | O=CNCCNcccccc6Cl))))))))C=O)N6 |
O=C(O)c1ccsc1Cc1ccsc1 | -6.7 | -7.1 | -4.8 | 8.841471 | [O][=C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][C][C][C][=C][S][C][=Ring1][Branch1] | c12ccsc13.c14ccsc1.O=C2O.C34 | O=CO)cccsc5Ccccsc5 |
C=C(C)CC(CC(=C)C)(C(=O)OCC)C(=O)OCC | -4.8 | -6.1 | -4 | 19.32424 | [C][=C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O][C][C] | C=C(C)CC(CC(=C)C)(C1=O)C2=O.O13.C3C.O24.C4C | C=CC)CCCC=C)C)))C=O)OCC))))C=O)OCC |
NC(=O)C12C3C4C1C1C2C3C41C(N)=O | -5.7 | -7.1 | -4.9 | 7.0385 | [N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][=Branch1][C][Ring1][=Branch1][C][Ring1][=Branch1][Ring1][Ring2][C][Branch1][C][N][=O] | C125C3C4C1C1C2C3C416.NC5=O.C6(N)=O | NC=O)CCCC4CC6C6C64CN)=O |
O=C1CN(CCN2CC(=O)N(C(=O)c3ccccc3)C2=S)C(=S)N1Cc1ccccc1 | 11.1 | -7.8 | -6.6 | 46.194727 | [O][=C][C][N][Branch2][Ring1][N][C][C][N][C][C][=Branch1][C][=O][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=S][C][=Branch1][C][=S][N][Ring2][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1CN5C(=S)N18.N16CC(=O)N4C1=S.c17ccccc1.c19ccccc1.C5C6.C47=O.C89 | O=CCNCCNCC=O)NC=O)cccccc6)))))))C5=S))))))))C=S)N5Ccccccc6 |
COc1ccc2[nH]c3c(C)nccc3c2c1 | -6.7 | -7.5 | -5.3 | 7.202198 | [C][O][C][=C][C][=C][NH1][C][=C][Branch1][C][C][N][=C][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][=C][Ring1][=C] | c14ccc2[nH]c3c(C)nccc3c2c1.CO4 | COcccc[nH]ccC)nccc6c9c%13 |
CCCCC(c1ccccc1)c1ccccn1 | -6.5 | -8 | -4.7 | 12.047175 | [C][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | CCCCC23.c13ccccc1.c12ccccn1 | CCCCCcccccc6))))))cccccn6 |
CC(C)=CCc1cc(/C=C/C(=O)O)cc(CC=C(C)C)c1O | -1.6 | -8.4 | -6.4 | 26.669311 | [C][C][Branch1][C][C][=C][C][C][=C][C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][=C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][S][O] | c15cc(C=3)cc6c1O.C=3C(=O)O.CC=2C.C=2C5.C6C=4.C=4(C)C | CCC)=CCccc/C=C/C=O)O))))ccCC=CC)C))))c6O |
COc1ccc(C(=O)/C=C\c2ccc(OC)cc2O)cc1 | -6.6 | -9.6 | -6.1 | 19.890935 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring1] | C=6c1ccc4cc1O.c13ccc5cc1.C5(=O)C=6.CO3.O4C | COccccC=O)/C=C\ccccOC))cc6O))))))))))cc6 |
O=C([O-])c1ccccc1.[Hg+]c1ccccc1 | -6 | -8.7 | -5.2 | 10.552506 | [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1].[Hg+1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12ccccc1.[Hg+]c1ccccc1.O=C2[O-] | O=C[O-])cccccc6.[Hg+]cccccc6 |
CCCC(CC(=O)O)(CC(=O)O)c1ccccc1 | -5.6 | -8.1 | -5 | 14.289533 | [C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCCC2(CC(=O)O)CC(=O)O.c12ccccc1 | CCCCCC=O)O)))CC=O)O)))cccccc6 |
O=C(CCCC1CCCCC1)Oc1cccc2cccnc12 | -4.9 | -9.9 | -5.1 | 21.904298 | [O][=C][Branch1][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2cccnc12.O=C3CCC5.C15CCCCC1.O34 | O=CCCCCCCCCC6)))))))))Occccccccnc%106 |
OCCc1ccncc1 | -5.9 | -5.8 | -3.9 | 5.586981 | [O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c12ccncc1.OCC2 | OCCcccncc6 |
Cc1ccc(C[n+]2cc([O-])on2)cc1C | -8.1 | -8.1 | -5.6 | 7.886836 | [C][C][=C][C][=C][Branch1][N][C][N+1][C][=C][Branch1][C][O-1][O][N][=Ring1][=Branch1][C][=C][Ring1][=N][C] | Cc1ccc3cc1C.C3[n+]1cc([O-])on1 | CccccC[n+]cc[O-])on5))))))cc6C |
COc1ccc(C(=O)C2C3(C#N)C(=O)NC(=O)C23C#N)cc1OC | -3.2 | -8.6 | -5.9 | 29.246201 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][#Branch2][Ring1][=Branch2][C][#N][C][=C][Ring2][Ring1][Ring2][O][C] | C16C2(C#N)C(=O)NC(=O)C12C#N.c14ccc7cc15.C67=O.CO4.O5C | COccccC=O)CCC#N))C=O)NC=O)C65C#N)))))))))cc6OC |
FC(F)(F)c1ccc(Cl)c(NC2=NCCCS2)c1 | -5.5 | -8.3 | -5.8 | 12.03813 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch2][N][C][=N][C][C][C][S][Ring1][=Branch1][=C][Ring1][=C] | c14ccc(Cl)c3c1.N3C1=NCCCS1.FC4(F)F | FCF)F)ccccCl)cNC=NCCCS6)))))))c6 |
CC(C)CC(NC(=O)C(=O)NC(CC(C)C)C(=O)O)C(=O)O | -4.7 | -8.4 | -6.1 | 28.110407 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | CC(C)CC3C(=O)O.C4(CC(C)C)C(=O)O.C1(=O)C2=O.N13.N24 | CCC)CCNC=O)C=O)NCCCC)C)))C=O)O)))))))C=O)O |
CCOc1ccc(NC(=O)Oc2ccc(SC)c(C)c2)cc1 | 3.9 | -8.8 | -5.7 | 23.274901 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][S][C][C][Branch1][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c17ccc9c(C)c1.c16ccc8cc1.C34=O.CC5.O56.N48.O37.S9C | CCOccccNC=O)OccccSC))cC)c6)))))))))cc6 |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NCC(F)(F)F)C(=O)OC(C)(C)C | -1.6 | -9.1 | -6.4 | 74.338375 | [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | CCC(C)C5C2=O.c18ccc(O)cc1.C3(=O)C6C8.C7C(F)(F)F.C4(C)(C)C.N35.N67.O24 | CC[C@H]C)[C@H]NC=O)[C@H]CccccO)cc6)))))))NCCF)F)F)))))))C=O)OCC)C)C |
Cc1ccccc1N(C)C(=S)c1ccc(Cl)cc1 | -4.9 | -8.6 | -5.8 | 11.227686 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N2(C)C(=S)c1ccc(Cl)cc1.Cc1ccccc12 | Ccccccc6NC)C=S)ccccCl)cc6 |
CC(=O)c1c(O)c(Br)c(C)oc1=O | -7.5 | -7.4 | -4.8 | 6.599496 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Branch1][C][C][O][C][Ring1][=Branch2][=O] | c12c(O)c(Br)c(C)oc1=O.CC2=O | CC=O)ccO)cBr)cC)oc6=O |
Nc1cc(CO)cc(Nc2c3ccccc3nc3occc23)c1 | -2 | -10 | -7.6 | 16.187148 | [N][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][O][C][=C][C][Ring1][=N][=Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c15c2ccccc2nc2occc12.Nc1cc4cc6c1.C6O.N45 | NcccCO))ccNccccccc6ncoccc%135))))))))))))))c6 |
Cc1ccc(Nc2ccc(Cl)cc2[N+](=O)[O-])cc1 | -4.1 | -9.5 | -5.9 | 13.128832 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][P] | c14ccc(Cl)cc1[N+](=O)[O-].Cc1ccc3cc1.N34 | CccccNccccCl)cc6[N+]=O)[O-])))))))))cc6 |
CN1C=CC(C(O)(c2ccccc2)c2ccccc2)CC1 | -3.3 | -8.9 | -6.2 | 15.524064 | [C][N][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | CN1C=CC3CC1.c14ccccc1.c15ccccc1.C345O | CNC=CCCO)cccccc6))))))cccccc6)))))))CC6 |
C=CC(C)(O)CCC=C(C)C | -6.1 | -6.4 | -4.1 | 7.742541 | [C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C] | C=CC(C)(O)CCC=1.C=1(C)C | C=CCC)O)CCC=CC)C |
COc1ccc(C)cc1NC(=O)OCCOc1ccc(C(C)(C)C)cc1 | -0 | -8.4 | -6.5 | 40.79789 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c16ccc(C)cc18.c17ccc9cc1.C9(C)(C)C.C23=O.C4C5.CO6.N38.O24.O57 | COccccC)cc6NC=O)OCCOccccCC)C)C))cc6 |
Nc1ccc(C(=O)OC(CCN2CCCCC2)C(F)(F)F)cc1 | -5 | -8.7 | -5.7 | 26.830121 | [N][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=Branch1] | C4(CC5)C(F)(F)F.Nc1ccc6cc1.N15CCCCC1.C36=O.O34 | NccccC=O)OCCCNCCCCC6))))))))CF)F)F)))))cc6 |
COc1ccc(/C=C2\OC(=O)C(Cl)=C2c2ccc(OC)cc2)cc1 | 7 | -8.8 | -6.5 | 23.580982 | [C][O][C][=C][C][=C][Branch2][Ring1][O][/C][=C][\O][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | C1=5OC(=O)C(Cl)=C1c1ccc4cc1.c13ccc(C=5)cc1.CO3.O4C | COcccc/C=C\OC=O)CCl)=C5ccccOC))cc6))))))))))))cc6 |
Cc1[nH]c(=O)c(C#N)c(C(F)(F)F)c1[N+](=O)[O-] | -8 | -8.1 | -5.2 | 9.613 | [C][C][NH1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][=N][N+1][=Branch1][C][=O][O-1] | Cc1[nH]c(=O)c(C#N)c2c1[N+](=O)[O-].C2(F)(F)F | Cc[nH]c=O)cC#N))cCF)F)F))c6[N+]=O)[O-] |
CCCCCCCC(=O)Oc1ccccc1C | -6.3 | -7.8 | -4.1 | 16.104345 | [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | CCCCCCCC2=O.c13ccccc1C.O23 | CCCCCCCC=O)Occcccc6C |
COc1ccc(C2=NNC(c3cc(OC)c(OC)c(OC)c3)C2)cc1 | 13 | -8.6 | -6.2 | 27.75121 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][N][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c14ccc(C2=NNC8C2)cc1.c18cc5c6c7c1.CO4.O5C.O6C.O7C | COccccC=NNCcccOC))cOC))cOC))c6))))))C5)))))cc6 |
C/C=C/C=C/C(=O)c1cc(C#N)c(OC)cc1O | -5.1 | -8.2 | -5.6 | 15.512226 | [C][/C][=C][/C][=C][/C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][O] | c13cc(C#N)c2cc1O.C=5C3=O.C=4C=5.CC=4.O2C | C/C=C/C=C/C=O)cccC#N))cOC))cc6O |
CNc1ccc(N=O)cc1 | -7.1 | -6.3 | -4.3 | 5.554136 | [C][N][C][=C][C][=C][Branch1][Ring1][N][=O][C][=C][Ring1][Branch2] | c12ccc(N=O)cc1.CN2 | CNccccN=O))cc6 |
O=C(/C=C/c1cccnc1)c1cc(Cl)ccc1O | -6.1 | -9.3 | -6.1 | 10.618854 | [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O] | c12cc(Cl)ccc1O.C=3c1cccnc1.O=C2C=3 | O=C/C=C/ccccnc6))))))))cccCl)ccc6O |
CC(=O)Oc1ccc(O)cc1 | -6.9 | -6.7 | -4.3 | 5.777647 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c13ccc(O)cc1.CC2=O.O23 | CC=O)OccccO)cc6 |
CCCc1nn2c(-c3ccccc3)nnc2o1 | -7.6 | -8.3 | -5.8 | 11.001983 | [C][C][C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][O][Ring1][=C] | c14nn2c5nnc2o1.c15ccccc1.CCC4 | CCCcnnc-cccccc6))))))nnc5o8 |
O=C(c1cccnc1)N1CCCC1 | -7.1 | -6.8 | -4.8 | 6.724874 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c13cccnc1.N12CCCC1.O=C23 | O=Cccccnc6))))))NCCCC5 |
C=CC1(c2ccc3ccccc3c2)OCC(CC)O1 | -6.2 | -9.6 | -6 | 10.835293 | [C][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][C][Branch1][Ring1][C][C][O][Ring1][P] | c15ccc2ccccc2c1.C=CC15OCC4O1.C4C | C=CCccccccccc6c%10))))))))))OCCCC))O5 |
CC(=O)N(Sc1ccccc1)c1ccccc1 | -6.1 | -7.9 | -5.3 | 10.421674 | [C][C][=Branch1][C][=O][N][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.c13ccccc1.N23S4.CC2=O | CC=O)NScccccc6)))))))cccccc6 |
CC(=O)c1ccc2c(c1)oc(=O)n2CCN(C)C | -7.4 | -7.8 | -5.6 | 11.534439 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][N][Branch1][C][C][C] | c14ccc2c(c1)oc(=O)n25.CC4=O.C5C3.N3(C)C | CC=O)cccccc6)oc=O)n5CCNC)C |
C[C@@H](NC1CCC[C@H]1O)c1ccccc1 | -6.9 | -8.2 | -5.3 | 8.801679 | [C][C@@H1][Branch1][#Branch2][N][C][C][C][C][C@H1][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C13CCCC1O.c14ccccc1.CC24.N23 | C[C@@H]NCCCC[C@H]5O)))))))cccccc6 |
CC(=O)C1CCC2C3CC(C)=C4CC(O)CCC4(C)C3CCC12C | 11 | -7.1 | -6.7 | 11.990167 | [C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Branch1][C][C][=C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][C][C][C][Ring2][Ring1][Ring2][Ring1][P][C] | C15CCC2C3CC(C)=C4CC(O)CCC4(C)C3CCC12C.CC5=O | CC=O)CCCCCCCC)=CCCO)CCC6C)C%10CCC%17%14C |
COc1cc2oc(=O)cc(C)c2c(OC)c1O | -8.9 | -8.2 | -5.3 | 8.802959 | [C][O][C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring1][=C][O] | c13cc2oc(=O)cc(C)c2c4c1O.CO3.O4C | COcccoc=O)ccC)c6cOC))c%10O |
COc1ccc2nc(C)c(C)nc2c1Cl | -6.2 | -6.8 | -4.9 | 6.966257 | [C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=N][C][Ring1][Branch2][=C][Ring1][N][Cl] | c13ccc2nc(C)c(C)nc2c1Cl.CO3 | COccccncC)cC)nc6c%10Cl |
CCOC(=O)c1cnc(SCc2ccccc2)nc1Nc1ccccc1 | -3 | -9.3 | -6.7 | 40.293424 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18cnc%10nc16.c19ccccc1.c17ccccc1.C38=O.CC4.O34.S5%10.C59.N67 | CCOC=O)ccncSCcccccc6))))))))nc6Ncccccc6 |
NC(Cc1ccsc1)C(=O)O | -7.6 | -6.1 | -4.6 | 7.285041 | [N][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O] | NC(C2)C(=O)O.c12ccsc1 | NCCcccsc5))))))C=O)O |
Cc1cc2c(cc1Cl)SC1=CC(=O)N(c3cccc4nsnc34)C1=NS2(=O)=O | 23.4 | -4.8 | -8.4 | 20.766537 | [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][S][C][=C][C][=Branch1][C][=O][N][Branch1][=C][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring1][#C][=N][S][Ring2][Ring1][#Branch1][=Branch1][C][=O][=O] | Cc1cc2c(cc1Cl)SC1=CC(=O)N5C1=NS2(=O)=O.c15cccc2nsnc12 | Ccccccc6Cl)))SC=CC=O)Ncccccnsnc95)))))))))C5=NS%10=O)=O |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)C(C)[C@@H]3O | 9.7 | 2.1 | -6.9 | 15.052025 | [C][C][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=Branch1][=Branch1][=C][Ring1][O][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=Branch2][O][C@H1][Branch1][C][C][C][Branch1][C][C][C@@H1][Ring1][P][O] | c15cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O.CCC5 | CCCccc=O)occcccc%106)OCC)C)C=C6))))))O[C@H]C)CC)[C@@H]6O |
COc1ccc(C(=O)COC(C)=O)cc1 | -7.8 | -7.1 | -5 | 9.872518 | [C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=O][C][=C][Ring1][=N] | c14ccc5cc1.C5(=O)C3.C2(C)=O.CO4.O23 | COccccC=O)COCC)=O)))))cc6 |
NCCn1ccnc1[N+](=O)[O-] | -6.6 | -5.5 | -4.2 | 6.862288 | [N][C][C][N][C][=C][N][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1] | n12ccnc1[N+](=O)[O-].NCC2 | NCCnccnc5[N+]=O)[O-] |
O=C(Nc1ccccc1)OCCN1CCOCC1 | -6.2 | -7.8 | -5.1 | 15.102686 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c16ccccc1.N15CCOCC1.O=C23.C4C5.N36.O24 | O=CNcccccc6)))))))OCCNCCOCC6 |
CC(C)CC(=O)Nc1ccc(Cl)cc1 | -6 | -7.6 | -4.8 | 8.26563 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ccc(Cl)cc1.CC(C)CC2=O.N23 | CCC)CC=O)NccccCl)cc6 |
COc1ccc(C2c3cc4c(cc3OC(C)(O)C2C)OCO4)cc1 | -2.3 | -7.4 | -6.9 | 18.523086 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][O][C][Ring1][N][C][O][C][O][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c15ccc(C2c3cc4c(cc3OC(C)(O)C2C)OCO4)cc1.CO5 | COccccCcccccc6OCC)O)C%10C))))))OCO5))))))))cc6 |
C/C=C1\CCSc2ccccc2C1=O | -6.2 | -7.6 | -4.7 | 5.486223 | [C][/C][=C][\C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | C1=3CCSc2ccccc2C1=O.CC=3 | C/C=C\CCScccccc6C%11=O |
COCCCCO | -5.2 | -4.4 | -3.3 | 5.776894 | [C][O][C][C][C][C][O] | C1CCCO.CO1 | COCCCCO |
COC(=O)C1CC(=O)c2ccccc2C1c1ccccc1 | -3.5 | -8.1 | -5.7 | 13.818393 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CC(=O)c2ccccc2C1c1ccccc1.C34=O.CO3 | COC=O)CCC=O)cccccc6C%10cccccc6 |
COC(=O)c1ccc(N)cc1 | -7 | -6.9 | -4.2 | 5.760534 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | c13ccc(N)cc1.C23=O.CO2 | COC=O)ccccN)cc6 |
CC(=O)OC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(C)=O | -7.3 | -7.2 | -5.3 | 12.892581 | [C][C][=Branch1][C][=O][O][C][C@@H1][C@H1][C][C][=Branch1][C][=O][O][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][O][C][Branch1][C][C][=O] | C17C6CC2OC(=O)CC21.CC3=O.C4(C)=O.O35.C57.O46 | CC=O)OC[C@@H][C@H]CC=O)O[C@H]5C[C@H]8OCC)=O |
O=C1Nc2c(ccc(Cl)c2Cl)/C1=C/c1ccccn1 | -4.2 | -9 | -6.2 | 10.791288 | [O][=C][N][C][=C][Branch1][O][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][/C][Ring1][O][=C][/C][=C][C][=C][C][=N][Ring1][=Branch1] | O=C1Nc2c(ccc(Cl)c2Cl)C1=3.C=3c1ccccn1 | O=CNcccccCl)c6Cl)))))/C5=C/cccccn6 |
O=c1n(-c2ccccc2)c(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1 | 3.5 | 2.8 | -7.9 | 23.464432 | [O][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1n3c(=O)n4c(=O)n15.c13ccccc1.c14ccccc1.c15ccccc1 | O=cn-cccccc6))))))c=O)n-cccccc6))))))c=O)n6-cccccc6 |
O=C(O)c1cc2cc(Br)ccc2cc1O | -7 | -8.4 | -6 | 7.666264 | [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][O] | c13cc2cc(Br)ccc2cc1O.O=C3O | O=CO)cccccBr)ccc6cc%10O |
CCCc1cc(=O)n2c(C(=O)Nc3ccccc3OC)c(C(=O)Nc3ccc(F)cc3)sc2n1 | 20.4 | 2.7 | -7.5 | 66.299164 | [C][C][C][C][=C][C][=Branch1][C][=O][N][C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][Ring2][Ring1][#Branch2][=N][Ring2][Ring1][#C] | c1%11cc(=O)n2c9c%10sc2n1.c17ccccc16.c18ccc(F)cc1.CCC%11.C49=O.C5%10=O.N47.O6C.N58 | CCCccc=O)ncC=O)Ncccccc6OC))))))))))cC=O)NccccF)cc6))))))))sc5n9 |
COc1cc(/C=N/N2CC(=O)N(c3cccc(Cl)c3)CC2=O)cc(OC)c1 | 30 | -9.6 | -6.3 | 28.963898 | [C][O][C][=C][C][Branch2][Ring1][N][/C][=N][/N][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2] | c14cc5cc(C=NN2CC(=O)N6CC2=O)c1.c16cccc(Cl)c1.CO4.O5C | COccc/C=N/NCC=O)NcccccCl)c6))))))CC6=O)))))))))ccOC))c6 |
CCOC(=O)C1Nc2ccccc2[C@H]2OCC[C@@H]12 | -6.4 | -8 | -5.5 | 10.396113 | [C][C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][O][C][C][C@@H1][Ring1][=N][Ring1][Branch1] | C15Nc2ccccc2C2OCCC12.C35=O.CC4.O34 | CCOC=O)CNcccccc6[C@H]OCC[C@@H]%135 |
S=C(S)NCCN1CCOCC1 | -5 | -5.1 | -4.1 | 8.071264 | [S][=C][Branch1][C][S][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | N13CCOCC1.S=C(S)N2.C2C3 | S=CS)NCCNCCOCC6 |
Cc1cccc(OCCOc2cccc(C)c2)c1 | -6.1 | -8.2 | -4.2 | 13.17332 | [C][C][=C][C][=C][C][Branch1][S][O][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][P] | Cc1cccc5c1.c16cccc(C)c1.C3C4.O35.O46 | CcccccOCCOcccccC)c6))))))))))c6 |
NC1=C(O)/C(=N/NS(=O)(=O)c2ccccc2)C(c2ccc3c(c2)OCO3)O1 | 1 | -9.2 | -7.7 | 35.91873 | [N][C][=C][Branch1][C][O][/C][=Branch2][Ring1][C][=N][/N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring2][Ring1][#Branch2] | NC1=C(O)C(=NNS(=O)(=O)c2ccccc2)C4O1.c14ccc2c(c1)OCO2 | NC=CO)/C=N/NS=O)=O)cccccc6)))))))))Ccccccc6)OCO5))))))))O5 |
CCOC(=O)C(C#N)(Cc1ccccc1)c1ccccc1 | -4.9 | -8.3 | -5.3 | 20.79229 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C4(C#N)C5.c15ccccc1.c14ccccc1.CC3.O23 | CCOC=O)CC#N))Ccccccc6)))))))cccccc6 |
O=C(O)CCNc1ncnc2nc[nH]c12 | -8.2 | -6.7 | -5.2 | 10.014486 | [O][=C][Branch1][C][O][C][C][N][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | c14ncnc2nc[nH]c12.O=C(O)CC3.N34 | O=CO)CCNcncncnc[nH]c95 |
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