diff options
Diffstat (limited to 'data/mazzatorta.csv~')
| -rw-r--r-- | data/mazzatorta.csv~ | 568 |
1 files changed, 568 insertions, 0 deletions
diff --git a/data/mazzatorta.csv~ b/data/mazzatorta.csv~ new file mode 100644 index 0000000..6c4908d --- /dev/null +++ b/data/mazzatorta.csv~ @@ -0,0 +1,568 @@ +SMILES,LOAEL,Dataset +ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,mazzatorta +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.4215e-05,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00013126,mazzatorta +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013725,mazzatorta +CCSCCSP(=S)(OCC)OCC,0.00014577,mazzatorta +CCOP(=S)(SCSC(C)(C)C)OCC,0.00017335,mazzatorta +CCOP(=S)(SCSC(C)(C)C)OCC,0.00020802,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00026253,mazzatorta +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00032816,mazzatorta +CCSCCSP(=S)(OCC)OCC,0.00036443,mazzatorta +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00051372,mazzatorta +CNC(=O)ON=CC(SC)(C)C,0.00052559,mazzatorta +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.00061009,mazzatorta +CCSCSP(=S)(OCC)OCC,0.00061449,mazzatorta +OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00065632,mazzatorta +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.00065889,mazzatorta +ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00066967,mazzatorta +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.00070525,mazzatorta +COP(=O)(SC)N,0.00070857,mazzatorta +CCSCCSP(=S)(OCC)OCC,0.00080174,mazzatorta +c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,mazzatorta +CCOP(=O)(SC(CC)C)SC(CC)C,0.00092458,mazzatorta +COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,mazzatorta +ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0010179,mazzatorta +Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,mazzatorta +CNC(=O)CSP(=S)(OC)OC,0.0010905,mazzatorta +COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.001111,mazzatorta +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011345,mazzatorta +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0012202,mazzatorta +ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831,mazzatorta +CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.001442,mazzatorta +CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,mazzatorta +CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,mazzatorta +COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,mazzatorta +CSc1ccc(cc1C)OP(=S)(OC)OC,0.0016168,mazzatorta +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0016592,mazzatorta +ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,mazzatorta +CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,mazzatorta +CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,mazzatorta +COP(=O)(SC)N,0.0020549,mazzatorta +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022053,mazzatorta +S=C1NCCN1,0.0022514,mazzatorta +CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.0022907,mazzatorta +S=C1NCCN1,0.0024472,mazzatorta +CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025869,mazzatorta +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0026461,mazzatorta +COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,mazzatorta +COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.0027775,mazzatorta +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0028524,mazzatorta +CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,mazzatorta +c1ccn2c(c1)c1ccccn1CC2,0.0029334,mazzatorta +c1ccn2c(c1)c1ccccn1CC2,0.0029848,mazzatorta +CCCCSP(=O)(SCCCC)SCCCC,0.0039744,mazzatorta +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0041345,mazzatorta +CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,mazzatorta +CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,mazzatorta +Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,mazzatorta +Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,mazzatorta +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0046862,mazzatorta +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.0049286,mazzatorta +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.0049485,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,mazzatorta +CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.0050052,mazzatorta +CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,mazzatorta +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0052019,mazzatorta +COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,0.0052523,mazzatorta +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0052922,mazzatorta +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376,mazzatorta +CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,mazzatorta +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005604,mazzatorta +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.0063413,mazzatorta +COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,mazzatorta +ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,mazzatorta +COP(=O)(SC)N,0.0063771,mazzatorta +CCP(=S)(Sc1ccccc1)OCC,0.0064142,mazzatorta +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0066153,mazzatorta +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,mazzatorta +CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,mazzatorta +O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,0.0067532,mazzatorta +COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,mazzatorta +CCOP(=S)(SCSC(C)(C)C)OCC,0.0069341,mazzatorta +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0069445,mazzatorta +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905,mazzatorta +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0071266,mazzatorta +Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,mazzatorta +Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,mazzatorta +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.0078255,mazzatorta +Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,mazzatorta +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0081305,mazzatorta +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,mazzatorta +Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,mazzatorta +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,mazzatorta +CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.009043,mazzatorta +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0093014,mazzatorta +COP(=O)(OC=C(Cl)Cl)OC,0.0097296,mazzatorta +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0099248,mazzatorta +c1scc(n1)c1nc2c([nH]1)cccc2,0.009938,mazzatorta +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036,mazzatorta +FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,mazzatorta +COP(=O)(OC=C(Cl)Cl)OC,0.010408,mazzatorta +CCSC(=O)N1CCCCCC1,0.010678,mazzatorta +CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713,mazzatorta +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010986,mazzatorta +CCCSP(=O)(SCCC)OCC,0.011141,mazzatorta +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,mazzatorta +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,mazzatorta +CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.012017,mazzatorta +S=C1NCCN1,0.012236,mazzatorta +Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012288,mazzatorta +Cn1ccc(cc1)c1ccn(cc1)C,0.012988,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.01329,mazzatorta +CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473,mazzatorta +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01354,mazzatorta +COP(=O)(NC(=O)C)SC,0.013649,mazzatorta +CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712,mazzatorta +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013754,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.013816,mazzatorta +CCN(C(=O)SCC)C1CCCCC1,0.01393,mazzatorta +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397,mazzatorta +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.014483,mazzatorta +N#Cc1c(Cl)cccc1Cl,0.014534,mazzatorta +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.014642,mazzatorta +CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958,mazzatorta +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,mazzatorta +N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081,mazzatorta +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015817,mazzatorta +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.01602,mazzatorta +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016161,mazzatorta +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,mazzatorta +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.01727,mazzatorta +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.018918,mazzatorta +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057,mazzatorta +Cn1ccc(cc1)c1ccn(cc1)C,0.0191,mazzatorta +OC(=O)C(CCP(=O)(O)C)N,0.019323,mazzatorta +CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396,mazzatorta +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,mazzatorta +OC(=O)COc1ccc(cc1C)Cl,0.019938,mazzatorta +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248,mazzatorta +CCP(=S)(Sc1ccccc1)OCC,0.020298,mazzatorta +ClC=C,0.020801,mazzatorta +Clc1cccc(c1)c1ccccc1,0.021203,mazzatorta +CNC(=O)CSP(=S)(OC)OC,0.02181,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022531,mazzatorta +CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022599,mazzatorta +OC(=O)COc1ccc(cc1Cl)Cl,0.022621,mazzatorta +CN(C(=S)SSC(=S)N(C)C)C,0.022751,mazzatorta +CNC(=O)ON=C(C(=O)N(C)C)SC,0.022804,mazzatorta +COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,mazzatorta +OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.02346,mazzatorta +CCNc1nc(NCC)nc(n1)Cl,0.024795,mazzatorta +CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.024877,mazzatorta +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025106,mazzatorta +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02575,mazzatorta +CCNc1nc(NCC)nc(n1)Cl,0.026282,mazzatorta +CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026532,mazzatorta +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813,mazzatorta +CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027054,mazzatorta +CSCC(=NOC(=O)NC)C(C)(C)C,0.027483,mazzatorta +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.027631,mazzatorta +CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.027647,mazzatorta +[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.027787,mazzatorta +CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.028211,mazzatorta +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.028362,mazzatorta +CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.028484,mazzatorta +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028524,mazzatorta +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028783,mazzatorta +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,mazzatorta +Nc1ncn[nH]1,0.029734,mazzatorta +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030124,mazzatorta +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614,mazzatorta +Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.032011,mazzatorta +CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.032281,mazzatorta +CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,0.032697,mazzatorta +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.033185,mazzatorta +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.033318,mazzatorta +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.033365,mazzatorta +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.033747,mazzatorta +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936,mazzatorta +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034075,mazzatorta +CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034082,mazzatorta +ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.034378,mazzatorta +CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034764,mazzatorta +CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,mazzatorta +N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.036797,mazzatorta +CC(Cc1ccccc1)N,0.036981,mazzatorta +CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,mazzatorta +Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,mazzatorta +CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,mazzatorta +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.038287,mazzatorta +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,mazzatorta +OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,mazzatorta +CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,mazzatorta +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,mazzatorta +CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.041043,mazzatorta +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041277,mazzatorta +ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.042972,mazzatorta +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873,mazzatorta +[O-][As](=O)([O-])[O-],0.04499,mazzatorta +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.045196,mazzatorta +C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.045634,mazzatorta +ClCC=CCl,0.045958,mazzatorta +CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003,mazzatorta +Nc1ccc(cc1)Cl,0.047032,mazzatorta +CCCN(C(=O)SCC)CCC,0.047539,mazzatorta +CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047558,mazzatorta +[O-][Br](=O)=O,0.047693,mazzatorta +CN(C(=S)SSC(=S)N(C)C)C,0.04783,mazzatorta +CON(C(=O)Nc1ccc(cc1)Br)C,0.048244,mazzatorta +Cc1cccc(c1O)C,0.049114,mazzatorta +CN(C(=S)SSC(=S)N(C)C)C,0.04991,mazzatorta +COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050109,mazzatorta +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.050475,mazzatorta +CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.050568,mazzatorta +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051619,mazzatorta +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.051654,mazzatorta +CNC(=O)Oc1cc(C)c(c(c1)C)C,0.051749,mazzatorta +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051835,mazzatorta +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.051897,mazzatorta +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.052458,mazzatorta +O=N(=O)c1ccc(c(c1)N)C,0.052579,mazzatorta +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.052791,mazzatorta +NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436,mazzatorta +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.053983,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.054213,mazzatorta +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,mazzatorta +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.055604,mazzatorta +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.055663,mazzatorta +CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.055835,mazzatorta +N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.056423,mazzatorta +CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056496,mazzatorta +CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056583,mazzatorta +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.057068,mazzatorta +CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058365,mazzatorta +Nc1ncn[nH]1,0.059467,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,mazzatorta +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060731,mazzatorta +CNC(=O)ON=C(SC)C,0.061648,mazzatorta +CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.061745,mazzatorta +CCNc1nc(SC)nc(n1)NC(C)(C)C,0.062149,mazzatorta +CN(C(=S)SSC(=S)N(C)C)C,0.062387,mazzatorta +[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.062458,mazzatorta +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.063028,mazzatorta +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.063892,mazzatorta +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.064239,mazzatorta +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.064534,mazzatorta +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.064599,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.065598,mazzatorta +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,mazzatorta +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.065975,mazzatorta +[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.066494,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.068222,mazzatorta +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.069059,mazzatorta +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.069877,mazzatorta +CSc1nnc(c(=O)n1N)C(C)(C)C,0.069999,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.071547,mazzatorta +CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.072344,mazzatorta +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.073052,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.073066,mazzatorta +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,mazzatorta +CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.075377,mazzatorta +Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.075915,mazzatorta +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.076026,mazzatorta +CNC(=O)Oc1cccc2c1cccc2,0.077527,mazzatorta +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.077689,mazzatorta +CCSC(=O)N1CCCCCC1,0.07907,mazzatorta +CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.080014,mazzatorta +C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.081016,mazzatorta +ClCCP(=O)(O)O,0.083048,mazzatorta +COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.083248,mazzatorta +CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08393,mazzatorta +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,mazzatorta +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,mazzatorta +CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603,mazzatorta +CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.088948,mazzatorta +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.089069,mazzatorta +COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959,mazzatorta +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.089696,mazzatorta +Nc1nc(NC2CC2)nc(n1)N,0.090262,mazzatorta +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.090271,mazzatorta +Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.091632,mazzatorta +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,mazzatorta +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09346,mazzatorta +Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.093625,mazzatorta +IC(=C(I)I)I,0.094049,mazzatorta +Nc1ccc(cc1)Cl,0.097984,mazzatorta +Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.098689,mazzatorta +NC(=N)NCCCCCCCCCCCCOC(=O)C,0.1016,mazzatorta +OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.10172,mazzatorta +[O-][N+](=O)c1cnc(n1C)C,0.10629,mazzatorta +CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.10642,mazzatorta +CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10828,mazzatorta +CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10828,mazzatorta +ClCC(=O)N(c1ccccc1)C(C)C,0.10865,mazzatorta +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11059,mazzatorta +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,mazzatorta +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11396,mazzatorta +Oc1ccc(c(c1)C)C,0.1146,mazzatorta +N#Cc1c(N)nc(nc1N)NC1CC1,0.11566,mazzatorta +CCNc1nc(NC(C)C)nc(n1)Cl,0.11591,mazzatorta +Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.11856,mazzatorta +CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.11856,mazzatorta +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11876,mazzatorta +CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,0.1193,mazzatorta +COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937,mazzatorta +CCCCc1c(=O)nc([nH]c1C)NCC,0.11945,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12011,mazzatorta +CNC(=O)ON=C(SC)C,0.1233,mazzatorta +CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.12536,mazzatorta +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1275,mazzatorta +CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.12992,mazzatorta +CCCN(C(=O)SCC)CCC,0.13205,mazzatorta +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.1346,mazzatorta +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.13488,mazzatorta +OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13507,mazzatorta +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618,mazzatorta +O=C(Nc1cnns1)Nc1ccccc1,0.13621,mazzatorta +ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.13663,mazzatorta +ClC(Br)Br,0.13684,mazzatorta +CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.13721,mazzatorta +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932,mazzatorta +CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13991,mazzatorta +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.14037,mazzatorta +COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136,mazzatorta +ClC(=C)Cl,0.14441,mazzatorta +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566,mazzatorta +CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14693,mazzatorta +c1ccc(cc1)Nc1ccccc1,0.14773,mazzatorta +COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816,mazzatorta +c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,mazzatorta +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.15135,mazzatorta +CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15246,mazzatorta +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15253,mazzatorta +CCNC(=O)NC(=O)C(=NOC)C#N,0.15289,mazzatorta +Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327,mazzatorta +COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15432,mazzatorta +COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.1555,mazzatorta +Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,mazzatorta +CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.16036,mazzatorta +Cc1cccc2c1n1cnnc1s2,0.16382,mazzatorta +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647,mazzatorta +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1686,mazzatorta +CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.16877,mazzatorta +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.1693,mazzatorta +Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,mazzatorta +COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.17341,mazzatorta +CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1752,mazzatorta +CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.17563,mazzatorta +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17814,mazzatorta +COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17966,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18016,mazzatorta +c1ccc(cc1)Nc1ccccc1,0.18319,mazzatorta +CN1CN(C)CSC1=S,0.18487,mazzatorta +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18535,mazzatorta +O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.18668,mazzatorta +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19052,mazzatorta +COP(=O)(NC(=O)C)SC,0.19108,mazzatorta +OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.19507,mazzatorta +OC(=O)C(Cl)(Cl)C,0.19704,mazzatorta +O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.19817,mazzatorta +c1scc(n1)c1nc2c([nH]1)cccc2,0.19876,mazzatorta +Nc1ccc(c(c1)N)O,0.20138,mazzatorta +C=Cc1ccccc1,0.20163,mazzatorta +O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20423,mazzatorta +ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058,mazzatorta +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21767,mazzatorta +CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902,mazzatorta +COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22375,mazzatorta +Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22462,mazzatorta +O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22991,mazzatorta +CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.23895,mazzatorta +CNC(=O)Oc1ccccc1OC(C)C,0.23896,mazzatorta +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23936,mazzatorta +C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.24801,mazzatorta +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24849,mazzatorta +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.2548,mazzatorta +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.26909,mazzatorta +ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.27325,mazzatorta +CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.27785,mazzatorta +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.28052,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.28533,mazzatorta +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547,mazzatorta +CNC(=O)Oc1cccc2c1cccc2,0.29818,mazzatorta +COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.29893,mazzatorta +CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133,mazzatorta +CNC(=O)Oc1cc(C)cc(c1C)C,0.30635,mazzatorta +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.31625,mazzatorta +OC(=O)CCl,0.31747,mazzatorta +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.33268,mazzatorta +CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33751,mazzatorta +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563,mazzatorta +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3485,mazzatorta +OC(=O)C(Cl)(Cl)C,0.34973,mazzatorta +Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.35126,mazzatorta +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.35501,mazzatorta +N=C(NC(=N)N)NCCc1ccccc1,0.35565,mazzatorta +COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36164,mazzatorta +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852,mazzatorta +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.36934,mazzatorta +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.38809,mazzatorta +COC(=O)Nc1nc2c([nH]1)cccc2,0.39229,mazzatorta +CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.39612,mazzatorta +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.42325,mazzatorta +NCCNc1cccc2c1cccc2,0.42415,mazzatorta +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,mazzatorta +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43564,mazzatorta +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.44322,mazzatorta +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.45341,mazzatorta +CCSC(=O)N(CC(C)C)CC(C)C,0.46004,mazzatorta +Cc1cc(N)c(cc1C)C,0.46595,mazzatorta +CC(C#C)(CC)O,0.4687,mazzatorta +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919,mazzatorta +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,mazzatorta +Cn1n(C)c(cc1c1ccccc1)c1ccccc1,0.49534,mazzatorta +OC(=O)C(Oc1cccc(c1)Cl)C,0.49846,mazzatorta +COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.49949,mazzatorta +ClC(Cl)Cl,0.50261,mazzatorta +CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.51209,mazzatorta +COc1c(Cl)ccc(c1C(=O)O)Cl,0.52027,mazzatorta +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,mazzatorta +O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1(C)OC(C)C(C(C1O)N(C)C)OC1(C)OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C,0.52958,mazzatorta +COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.54605,mazzatorta +CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.54665,mazzatorta +Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.54821,mazzatorta +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.54949,mazzatorta +Nc1ccc(c(c1)N(=O)=O)N,0.56811,mazzatorta +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.56902,mazzatorta +ClCCl,0.5887,mazzatorta +NC1CCCCC1,0.58987,mazzatorta +COc1cc(Cl)c(cc1Cl)OC,0.60371,mazzatorta +NC1CCCCC1,0.605,mazzatorta +OC(=O)C1C2CCC(C1C(=O)O)O2,0.61774,mazzatorta +ClCCl,0.61908,mazzatorta +O=Cc1ccco1,0.62445,mazzatorta +CN(C(=O)Nc1ccc(cc1)Cl)C,0.62925,mazzatorta +ClC(C(Cl)Cl)Cl,0.64343,mazzatorta +COC(=O)c1ccc(cc1)C(=O)OC,0.64372,mazzatorta +Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.64597,mazzatorta +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.65554,mazzatorta +CCCCOCC(OCC(O)C)C,0.67269,mazzatorta +CC1OC(C)OC(C1)OC(=O)C,0.71759,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,mazzatorta +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.73869,mazzatorta +COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.75292,mazzatorta +O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.75436,mazzatorta +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,mazzatorta +ClC(Br)Cl,0.79351,mazzatorta +OC(C(Cl)(Cl)Cl)O,0.81619,mazzatorta +Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.84315,mazzatorta +CCOC(=O)C1OC1(C)c1ccccc1,0.84854,mazzatorta +CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.86113,mazzatorta +OCCn1c(C)ncc1[N+](=O)[O-],0.8764,mazzatorta +COP(=O)OC,0.90869,mazzatorta +OCCNc1ccc(cc1OCCO)N(=O)=O,0.94539,mazzatorta +O=N(=O)c1cccc2c1cccc2,0.95283,mazzatorta +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,mazzatorta +Oc1cccc2c1nccc2,0.98513,mazzatorta +CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.99491,mazzatorta +CC[N](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(C)C)C=C1)Cc1cccc(c1)S(=O)(=O)O,1.01,mazzatorta +ClCCP(=O)(O)O,1.0381,mazzatorta +ClCC[N+](C)(C)C,1.0602,mazzatorta +Clc1ccccc1,1.0661,mazzatorta +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897,mazzatorta +O=C1CCCCCN1,1.1047,mazzatorta +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,mazzatorta +COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.1194,mazzatorta +ClC#N,1.1388,mazzatorta +C#N,1.1471,mazzatorta +BrC#N,1.1518,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.1593,mazzatorta +Oc1ccc(cc1Cl)C(C)(C)C,1.1697,mazzatorta +CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1808,mazzatorta +CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1968,mazzatorta +OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093,mazzatorta +FC(Cl)(Cl)F,1.2406,mazzatorta +CC1=CC(=O)CC(C1)(C)C,1.2952,mazzatorta +C[N]1(C)CCCCC1,1.3134,mazzatorta +OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3278,mazzatorta +Oc1ccc(c(c1)C(C)(C)C)O,1.3537,mazzatorta +OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO,1.4097,mazzatorta +CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.5047,mazzatorta +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5062,mazzatorta +Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.5311,mazzatorta +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465,mazzatorta +c1ccc(cc1)c1ccccc1,1.6212,mazzatorta +NCC(c1ccc(cc1)O)O,1.6321,mazzatorta +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.686,mazzatorta +ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.7435,mazzatorta +OC(=O)CNCP(=O)(O)O,1.7744,mazzatorta +COc1ccc(c(c1)OC)N,1.8018,mazzatorta +CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.9137,mazzatorta +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,mazzatorta +Clc1ccc(cc1)Cl,2.0408,mazzatorta +CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556,mazzatorta +c1ccc(cc1)c1ccccc1OCC1CO1,2.2097,mazzatorta +ClCC[N](C)(C)C,2.2428,mazzatorta +CC=Cc1ccc(cc1)OC,2.3212,mazzatorta +CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,mazzatorta +COC(=O)c1ccccc1O,2.3661,mazzatorta +CCOC(=O)C=C,2.4771,mazzatorta +FC(Cl)(Cl)Cl,2.5406,mazzatorta +C=O,2.731,mazzatorta +C=Cc1ccccc1,2.7365,mazzatorta +CCc1ccccc1,2.741,mazzatorta +CC(c1ccccc1)C,2.7539,mazzatorta +CC(=C)C(=O)O,2.8807,mazzatorta +CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,2.9826,mazzatorta +ClCCP(=O)(O)O,3.0866,mazzatorta +Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.1273,mazzatorta +CCCOC(=O)NCCCN(C)C,3.6119,mazzatorta +CCOP(=O)O,3.6347,mazzatorta +Oc1ccccc1,3.6552,mazzatorta +CC1CCC(C(C1)O)C(C)C,3.7948,mazzatorta +C=Cc1ccccc1,3.8406,mazzatorta +CCc1ccccc1,3.8431,mazzatorta +CC(c1ccccc1)C,3.8439,mazzatorta +COc1ccc(cc1)N,3.8489,mazzatorta +OCCO,4.0279,mazzatorta +CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.0479,mazzatorta +CCCOC(=O)c1cc(O)c(c(c1)O)O,4.0716,mazzatorta +CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.2306,mazzatorta +COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.3084,mazzatorta +O=c1ccc(=O)[nH][nH]1,4.4608,mazzatorta +S=c1sc2c([nH]1)cccc2,4.4843,mazzatorta +CC(OC(=O)Nc1cccc(c1)Cl)C,4.6803,mazzatorta +Oc1ccccc1c1ccccc1,5.8752,mazzatorta +OC(=O)CNCP(=O)(O)O,5.9146,mazzatorta +CCOc1ccc(cc1N)NC(=O)C,6.101,mazzatorta +Nc1ccc(cc1)O,6.2863,mazzatorta +NC(=S)NNC(=S)N,6.3038,mazzatorta +NC(=O)c1cnccn1,6.4088,mazzatorta +OCCO,6.4446,mazzatorta +OC(=O)c1ccc(cc1N)N(=O)=O,6.5062,mazzatorta +Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.7298,mazzatorta +ClCC(=O)c1ccc(cc1)NC(=O)C,7.4653,mazzatorta +COc1cc(c(cc1NN=C1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)[O-])C)S(=O)(=O)[O-].[Na+].[Na+],7.5319,mazzatorta +O=C1OC(=O)c2c1cccc2,8.0005,mazzatorta +CCCOC(=O)c1ccc(cc1)O,8.3241,mazzatorta +OCC(C1OC(=O)C(=C1O)O)O,8.8233,mazzatorta +CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,mazzatorta +O=C1CCCCC1,9.2722,mazzatorta +OC(=O)C=CC(=O)O,9.3132,mazzatorta +COC(=O)c1ccc(cc1)O,9.8589,mazzatorta +COC(=O)c1ccccc1C(=O)OC,10.3,mazzatorta +OC1C2C(N(C)C)C(=O)C(=C(O)N)C(=O)C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)c(Cl)ccc3O,10.508,mazzatorta +P12P3P1P23,11.881,mazzatorta +OCCO,14.822,mazzatorta +OCCO,16.111,mazzatorta +CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,mazzatorta +OCC(C1OC(=O)C(=C1O)O)O,17.323,mazzatorta +[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,mazzatorta +O=C1NS(=O)(=O)c2c1cccc2,19.663,mazzatorta +CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,mazzatorta +CCOC(=O)c1ccccc1C(=O)OCC,19.956,mazzatorta +OC(=O)c1ccccc1N,20.06,mazzatorta +OCCO,32.223,mazzatorta +OCC(CO)O,74.739,mazzatorta |