smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=CC=CC12CC1C=CNC(=S)N2 | O=CC=CC12CC1C=CNC(=S)N2 | true | CCCCC12CC(C)CCCC1C2 | S=C1NC=CC2CC2N1 | 194.259 | 54.0514 | 0.4916 | 2 | 2 | 23 | 41.13 |
ClC1=CNN2CC3C(C=O)C3N=C12 | O=CC1C2CN3NC=C(Cl)C3=NC12 | false | CCC1C2CC3CCC(C)C3CC12 | C1=CC2=NC3CC3CN2N1 | 197.625 | 48.0447 | 0.1124 | 4 | 1 | 21 | 44.7 |
OCC1=CS(=O)(=O)OC(=C)C2CC12 | C=C1OS(=O)(=O)C=C(CO)C2CC12 | false | CCC1CC(C)(C)CC(C)C2CC12 | C=C1OS(=O)(=O)C=CC2CC12 | 202.231 | 45.9106 | 0.3724 | 4 | 1 | 23 | 63.6 |
CC(C)OCOCCNS(C)(=O)=O | CC(C)OCOCCNS(C)(=O)=O | true | CC(C)CCCCCCC(C)(C)C | 211.283 | 49.8865 | -0.0653 | 4 | 1 | 30 | 64.63 | |
CC1CCOC2C1C=C(C)S2(=O)=O | CC1=CC2C(C)CCOC2S1(=O)=O | false | CC1CCCC2C1CC(C)C2(C)C | O=S1(=O)C=CC2CCCOC21 | 202.275 | 49.6878 | 1.3173 | 3 | 0 | 27 | 43.37 |
COC1(COS(=O)(=O)C1)C(=N)NN | COC1(C(=N)NN)COS(=O)(=O)C1 | false | CCC(C)C1(CC)CCC(C)(C)C1 | O=S1(=O)CCCO1 | 209.227 | 44.5286 | -1.82783 | 6 | 3 | 24 | 114.5 |
CON(C=N)C(=S)NOC1CCC1 | CON(C=N)C(=S)NOC1CCC1 | true | CCC(CC)C(C)CCC1CCC1 | C1CCC1 | 203.267 | 52.0894 | 0.81547 | 4 | 2 | 26 | 57.58 |
CC=C(C)CCN(C(N)=S)C(N)=S | CC=C(C)CCN(C(N)=S)C(N)=S | true | CCC(C)CCC(C(C)C)C(C)C | 217.363 | 64.3248 | 1.1319 | 2 | 2 | 28 | 55.28 | |
CCN(C(C)=N)C1=NC=C(CC)S1 | CCc1cnc(N(CC)C(C)=N)s1 | false | CCC1CCC(C(CC)C(C)C)C1 | c1cscn1 | 197.307 | 57.9127 | 2.52897 | 3 | 1 | 28 | 39.98 |
CN(OCC(CN)C#C)S(N)(=O)=O | C#CC(CN)CON(C)S(N)(=O)=O | false | CCC(CC)CCC(C)C(C)(C)C | 207.255 | 48.1996 | -1.7386 | 4 | 2 | 26 | 98.65 | |
OC1=CC2=C(S1)C=CCNN=CO2 | Oc1cc2c(s1)C=CCNN=CO2 | false | CC1CC2CCCCCCCC2C1 | C1=Cc2sccc2OC=NNC1 | 196.231 | 52.1405 | 1.3922 | 5 | 2 | 21 | 53.85 |
CCC1(C2NC1C=C2)N(O)C(N)=S | CCC1(N(O)C(N)=S)C2C=CC1N2 | false | CCC1(C(C)C(C)C)C2CCC1C2 | C1=CC2CC1N2 | 199.279 | 53.2846 | -0.0198 | 3 | 3 | 26 | 61.52 |
OCC1=C2C=C(SN2C=C1Cl)C=O | O=Cc1cc2c(CO)c(Cl)cn2s1 | false | CCC1CC2CC(C)C(CC)C2C1 | c1cc2ccsn2c1 | 215.661 | 51.5943 | 1.959 | 4 | 1 | 19 | 41.71 |
O=C1C=CCOCCC2=CN=C1S2 | O=C1C=CCOCCc2cnc1s2 | false | CC1CCCCCCC2CCC1C2 | O=C1C=CCOCCc2cnc1s2 | 195.243 | 50.1075 | 1.4547 | 4 | 0 | 22 | 39.19 |
CC1=NSC(CCO)=C1C(=O)C#C | C#CC(=O)c1c(C)nsc1CCO | false | CCCC1CCC(C)C1C(C)CC | c1cnsc1 | 195.243 | 50.8043 | 0.80222 | 4 | 1 | 22 | 50.19 |
NC(=N)N1CC(CS1(=O)=O)=CC#N | N#CC=C1CN(C(=N)N)S(=O)(=O)C1 | false | CCCC1CC(C(C)C)C(C)(C)C1 | C=C1CNS(=O)(=O)C1 | 200.223 | 46.1029 | -1.02475 | 4 | 2 | 21 | 111.04 |
CC(C#N)C1CCONC(=S)NN1 | CC(C#N)C1CCONC(=S)NN1 | true | CCC(C)C1CCCCC(C)CC1 | S=C1NNCCCON1 | 200.267 | 51.1391 | -0.18132 | 4 | 3 | 25 | 69.11 |
N=CC1=C2NNS(=O)(=O)CC2=CS1 | N=Cc1scc2c1NNS(=O)(=O)C2 | false | CCC1CCC2CC(C)(C)CCC12 | O=S1(=O)Cc2cscc2NN1 | 217.275 | 51.5869 | 0.50567 | 5 | 3 | 20 | 82.05 |
CN=C1N(N)SN=C1C=CCCO | CN=c1c(C=CCCO)nsn1N | false | CCCCCC1CCC(C)C1CC | N=c1cns[nH]1 | 200.267 | 52.4782 | -0.4155 | 6 | 2 | 25 | 76.43 |
CS(=O)(=O)C1CNC2CC1(C2)C#C | C#CC12CC(C1)NCC2S(C)(=O)=O | false | CCC12CC(CCC1C(C)(C)C)C2 | C1CC2CC(C2)N1 | 199.275 | 50.9225 | -0.2152 | 3 | 1 | 26 | 46.17 |
NN1SC=C(C#CCO)C1=NC=O | Nn1scc(C#CCO)c1=NC=O | false | CCCCC1CCC(C)C1CCC | N=c1ccs[nH]1 | 197.219 | 48.0502 | -1.3357 | 5 | 2 | 20 | 80.61 |
O=C1NSC(=C1)C1=NC2(CC2)CN1 | O=c1cc(C2=NC3(CC3)CN2)s[nH]1 | false | CC1CCC(C2CCC3(CC3)C2)C1 | O=c1cc(C2=NC3(CC3)CN2)s[nH]1 | 195.247 | 51.4444 | 0.3188 | 4 | 2 | 22 | 57.25 |
C=CC#CC=CCN1SC=CC1=O | C=CC#CC=CCn1sccc1=O | false | CCCCCCCC1CCCC1C | O=c1ccs[nH]1 | 191.255 | 55.692 | 1.6554 | 3 | 0 | 22 | 22 |
NCCCCC(=O)N1SC=CC1=N | N=c1ccsn1C(=O)CCCCN | false | CCCCCC(C)C1CCCC1C | N=c1ccs[nH]1 | 199.279 | 51.6956 | 0.79827 | 5 | 2 | 26 | 71.87 |
CCC12COC(C)C1NC(=S)NN2 | CCC12COC(C)C1NC(=S)NN2 | true | CCC12CCC(C)CC1C(C)CC2 | S=C1NNC2COCC2N1 | 201.295 | 54.2291 | -0.0952 | 3 | 3 | 28 | 45.32 |
OC1C2CNC1C1=C(CN2)C=CS1 | OC1C2CNC1c1sccc1CN2 | false | CC1C2CCC3CCCC3C1CC2 | c1cc2c(s1)C1CC(CN1)NC2 | 196.275 | 51.6972 | 0.2251 | 4 | 3 | 25 | 44.29 |
CCC12C3C=CC1C3N(N)S2(=O)=O | CCC12C3C=CC1C3N(N)S2(=O)=O | true | CCC12C3CCC1C3C(C)C2(C)C | O=S1(=O)NC2C3C=CC2C31 | 200.263 | 47.8762 | -0.1613 | 3 | 1 | 25 | 63.4 |
CON=C(OC1=C(C)SC=N1)C#C | C#CC(=NOC)Oc1ncsc1C | false | CCCC(CC)CC1CCCC1C | c1cscn1 | 196.231 | 50.756 | 1.42342 | 5 | 0 | 21 | 43.71 |
NC=C1C(=N)N2CCCN2S1(=O)=O | N=C1C(=CN)S(=O)(=O)N2CCCN12 | false | CCC1C(C)C2CCCC2C1(C)C | C=C1C(=N)N2CCCN2S1(=O)=O | 202.239 | 46.9459 | -0.97013 | 4 | 2 | 23 | 90.49 |
CCC1=C(C)NC(NS(N)(=O)=O)=C1 | CCc1cc(NS(N)(=O)=O)[nH]c1C | false | CCC1CC(CC(C)(C)C)CC1C | c1cc[nH]c1 | 203.267 | 51.6376 | 0.50092 | 2 | 3 | 26 | 87.98 |
NN1C(=S)N(CC1(CO)CO)C=C | C=CN1CC(CO)(CO)N(N)C1=S | false | CCC1CC(CC)(CC)C(C)C1C | S=C1NCCN1 | 203.267 | 52.43 | -1.3705 | 4 | 3 | 26 | 72.96 |
CC(C)CC1=CC(=N)NC(=S)NN1 | CC(C)CC1=CC(=N)NC(=S)NN1 | true | CC(C)CC1CCC(C)CC(C)C1 | N=C1C=CNNC(=S)N1 | 198.295 | 57.2698 | 0.87597 | 3 | 4 | 27 | 59.94 |
CC(N)C1(OCC1C)C1=NSN=C1 | CC(N)C1(c2cnsn2)OCC1C | false | CC(C)C1(C2CCCC2)CCC1C | c1nsnc1C1CCO1 | 199.279 | 50.3524 | 0.7469 | 5 | 1 | 26 | 61.03 |
CN1C2C(CC=C2C)CONC1=S | CC1=CCC2CONC(=S)N(C)C12 | false | CC1CCCC2CCC(C)C2C1C | S=C1NOCC2CC=CC2N1 | 198.291 | 55.1007 | 1.0727 | 2 | 1 | 27 | 24.5 |
CC1COC(OC1)S(=O)(=O)N1CC1 | CC1COC(S(=O)(=O)N2CC2)OC1 | false | CC1CCC(C(C)(C)C2CC2)CC1 | O=S(=O)(C1OCCCO1)N1CC1 | 207.251 | 45.3488 | -0.4017 | 4 | 0 | 26 | 55.61 |
COC12CC1N(C)NC(=S)NC2=N | COC12CC1N(C)NC(=S)NC2=N | true | CCC12CC1C(C)CC(C)CC2C | N=C1NC(=S)NNC2CC12 | 200.267 | 52.5041 | -0.55433 | 4 | 3 | 25 | 60.38 |
C(CC1=CN=C(S1)C1CN1)C1CN1 | c1nc(C2CN2)sc1CCC1CN1 | false | C1CC1CCC1CCC(C2CC2)C1 | c1nc(C2CN2)sc1CCC1CN1 | 195.291 | 52.9694 | 0.6918 | 4 | 2 | 26 | 56.77 |
CC(C)=CC(CN)C1=CSC(N)=C1 | CC(C)=CC(CN)c1csc(N)c1 | false | CCC(CC(C)C)C1CCC(C)C1 | c1ccsc1 | 196.319 | 59.9578 | 2.3388 | 3 | 2 | 29 | 52.04 |
NC=C1N(C=O)C(=S)NN=C1C=C | C=CC1=NNC(=S)N(C=O)C1=CN | false | CCC1CCC(C)C(CC)C1CC | C=C1C=NNC(=S)N1 | 196.235 | 53.5391 | -0.325 | 4 | 2 | 21 | 70.72 |
NCCN=C1NNS(=O)(=O)C1C#C | C#CC1C(=NCCN)NNS1(=O)=O | false | CCCCC1CCC(C)(C)C1CC | N=C1CS(=O)(=O)NN1 | 202.239 | 49.1686 | -2.217 | 4 | 3 | 23 | 96.58 |
O=S1(=O)OC2C3CC2N2CC(C3)C12 | O=S1(=O)OC2C3CC4CN(C2C3)C41 | false | CC1(C)CC2C3CC4CC(C2C3)C41 | O=S1(=O)OC2C3CC4CN(C2C3)C41 | 201.247 | 44.2888 | -0.2349 | 4 | 0 | 24 | 46.61 |
CN1N=CC=C2OS(=O)(=O)CCC12 | CN1N=CC=C2OS(=O)(=O)CCC21 | false | CC1CCCC2CC(C)(C)CCC12 | O=S1(=O)CCC2NN=CC=C2O1 | 202.235 | 47.6148 | -0.0798 | 5 | 0 | 23 | 58.97 |
NC1CCON=C1C(O)S(N)(=O)=O | NC1CCON=C1C(O)S(N)(=O)=O | true | CC1CCCCC1C(C)C(C)(C)C | C1=NOCCC1 | 209.227 | 45.0934 | -2.3031 | 6 | 3 | 24 | 128 |
C=C1N(N=CC=O)C(=S)NC11CC1 | C=C1N(N=CC=O)C(=S)NC12CC2 | false | CCCCC1C(C)CC2(CC2)C1C | C=C1NC(=S)NC12CC2 | 195.247 | 53.2337 | 0.4075 | 3 | 1 | 22 | 44.7 |
CNC(C)(C)C1=C(C=NN)N=CS1 | CNC(C)(C)c1scnc1C=NN | false | CCCC1CCCC1C(C)(C)CC | c1cscn1 | 198.295 | 55.9811 | 0.8902 | 5 | 2 | 27 | 63.3 |
CCON=C1NC(=N)C2=C1C=NS2 | CCON=C1NC(=N)c2sncc21 | false | CCCCC1CC(C)C2CCCC12 | N=C1NC(=N)c2sncc21 | 196.235 | 50.2414 | 0.76977 | 5 | 2 | 21 | 70.36 |
NC=C1C(N)CS(=O)(=O)ONC1=O | NC=C1C(=O)NOS(=O)(=O)CC1N | false | CCC1C(C)CCC(C)(C)CC1C | C=C1CCS(=O)(=O)ONC1=O | 207.211 | 43.2603 | -2.4525 | 6 | 3 | 22 | 124.51 |
NC1CC2OS(=O)(=O)C3COC23C1 | NC1CC2OS(=O)(=O)C3COC23C1 | true | CC1CC2CC(C)(C)C3CCC23C1 | O=S1(=O)OC2CCCC23OCC31 | 205.235 | 43.4732 | -1.0263 | 5 | 1 | 24 | 78.62 |
CC12C3CC(C(O)C13)S(=O)(=O)N2O | CC12C3CC(C(O)C31)S(=O)(=O)N2O | false | CC1C2CC3C1C3(C)C(C)C2(C)C | O=S1(=O)NC2C3CC1CC32 | 205.235 | 42.3421 | -0.8411 | 4 | 2 | 24 | 77.84 |
CC(CC=C)N1SC(=O)C(Cl)=C1N | C=CCC(C)n1sc(=O)c(Cl)c1N | false | CCCC(C)C1CC(C)C(C)C1C | O=c1cc[nH]s1 | 218.709 | 57.5264 | 2.2825 | 4 | 1 | 24 | 48.02 |
O=S1(=O)C2CN3C2C2CN2CCC13 | O=S1(=O)C2CN3C2C2CN2CCC31 | false | CC1(C)C2CCC3CC3C3C2CC31 | O=S1(=O)C2CN3C2C2CN2CCC31 | 200.263 | 46.9678 | -1.1184 | 4 | 0 | 25 | 40.39 |
CCNC(=N)C1=C(SC=N1)C(C)=C | C=C(C)c1scnc1C(=N)NCC | false | CCCC(C)C1CCCC1C(C)C | c1cscn1 | 195.291 | 57.3274 | 2.11107 | 3 | 2 | 26 | 48.77 |
CC1CNC(=S)NN=CC=CC#C1 | CC1C#CC=CC=NNC(=S)NC1 | false | CC1CCCCCCCC(C)CC1 | S=C1NCCC#CC=CC=NN1 | 193.275 | 58.3084 | 0.6456 | 2 | 2 | 24 | 36.42 |
O=CCC1=NN(C=C1)C(=S)NC=O | O=CCc1ccn(C(=S)NC=O)n1 | false | CCCC1CCC(C(C)CCC)C1 | c1cn[nH]c1 | 197.219 | 49.1907 | -0.4965 | 5 | 1 | 20 | 63.99 |
CC1CC2C1NC1=C(Cl)C(Cl)=CN21 | CC1CC2C1Nc1c(Cl)c(Cl)cn12 | false | CC1CC2C(CC3C(C)CC32)C1C | c1cc2n(c1)C1CCC1N2 | 217.099 | 54.6807 | 3.1699 | 2 | 1 | 23 | 16.96 |
O=S1(=O)NC2=NOC=C(C#C)C2=N1 | C#CC1=CON=C2NS(=O)(=O)N=C12 | false | CCC1CCCC2CC(C)(C)CC12 | O=S1(=O)N=C2C=CON=C2N1 | 197.175 | 44.9265 | -0.8638 | 4 | 1 | 16 | 80.12 |
ClC1=C(SC=C1)C1CCNCC=C1 | Clc1ccsc1C1C=CCNCC1 | false | CC1CCCC1C1CCCCCC1 | C1=CC(c2cccs2)CCNC1 | 213.733 | 58.6967 | 3.0346 | 2 | 1 | 25 | 12.03 |
CC(N)C1CN(C(=S)NO)C1(C)C | CC(N)C1CN(C(=S)NO)C1(C)C | true | CCC(C)C1CC(C(C)C)C1(C)C | C1CNC1 | 203.311 | 55.4446 | 0.3077 | 3 | 3 | 30 | 61.52 |
CC1CC2C=CC1N(O)C(=S)N2C | CC1CC2C=CC1N(O)C(=S)N2C | true | CC1CC2CCC1C(C)C(C)C2C | S=C1NC2C=CC(CC2)N1 | 198.291 | 54.4835 | 1.2411 | 2 | 1 | 27 | 26.71 |
OC1C(C2CC2)C2=C(O)C(O)=C1S2 | Oc1c2sc(c1O)C(C1CC1)C2O | false | CC1C(C)C2CC1C(C)C2C1CC1 | c1cc2sc1CC2C1CC1 | 198.243 | 48.0734 | 1.6999 | 4 | 3 | 23 | 60.69 |
CC1=CC2CC1=CCNC(=S)NO2 | CC1=CC2CC1=CCNC(=S)NO2 | true | CC1CCCC2CC(CC1)CC2C | S=C1NCC=C2C=CC(C2)ON1 | 196.275 | 55.0664 | 1.0407 | 2 | 2 | 25 | 33.29 |
CNN=C1NCCC2=CC(=O)SN12 | CNN=C1NCCc2cc(=O)sn21 | false | CCCC1CCCC2CC(C)CC12 | N=C1NCCc2cc(=O)sn21 | 198.251 | 52.1784 | -0.606 | 5 | 2 | 23 | 58.42 |
CC(C)CN1C(=C)N=C(N)S1(=O)=O | C=C1N=C(N)S(=O)(=O)N1CC(C)C | false | CC(C)CC1C(C)CC(C)C1(C)C | C=C1N=CS(=O)(=O)N1 | 203.267 | 51.2262 | 0.0737 | 4 | 1 | 26 | 75.76 |
OCC(=N)N1C=C(Cl)C(C=NO)=C1 | N=C(CO)n1cc(Cl)c(C=NO)c1 | false | CCCC1CC(C(C)CC)CC1C | c1cc[nH]c1 | 201.613 | 49.033 | 0.76727 | 5 | 3 | 21 | 81.6 |
CNCC(C(O)=O)C1=C(N)N=CS1 | CNCC(C(=O)O)c1scnc1N | false | CCCC(C(C)C)C1CCCC1C | c1cscn1 | 201.251 | 50.8299 | 0.1129 | 5 | 3 | 24 | 88.24 |
CC1CC2(C)NC(=S)NC1C21CN1 | CC1CC2(C)NC(=S)NC1C21CN1 | true | CC1CC2C(C)CC(C)(C1)C21CC1 | S=C1NC2CCC(N1)C21CN1 | 197.307 | 55.5771 | -0.0268 | 2 | 3 | 28 | 46 |
CC1=CCC2=C(O)C=C(S2)C=CO1 | CC1=CCc2sc(cc2O)C=CO1 | false | CC1CCCC2CC(C)C(CC1)C2 | C1=COC=Cc2ccc(s2)C1 | 194.255 | 53.5638 | 2.9009 | 3 | 1 | 23 | 29.46 |
CC1(C)CC2(CCS(=O)(=O)O2)C1N | CC1(C)CC2(CCS(=O)(=O)O2)C1N | true | CC1C(C)(C)CC12CCC(C)(C)C2 | O=S1(=O)CCC2(CCC2)O1 | 205.279 | 48.5932 | 0.2325 | 4 | 1 | 28 | 69.39 |
ClC1=C(NC2CC2)NSC1=NN=C | C=NN=c1s[nH]c(NC2CC2)c1Cl | false | CCCC1CCC(CC2CC2)C1C | N=c1cc(NC2CC2)[nH]s1 | 216.697 | 55.4364 | 1.8202 | 4 | 2 | 22 | 52.54 |
CC1C2C3CN3C3=C(C=C(C)S3)C12 | Cc1cc2c(s1)N1CC1C1C(C)C21 | false | CC1CC2C3CC3C3C(C)C3C2C1 | c1cc2c(s1)N1CC1C1CC21 | 191.299 | 55.585 | 2.60822 | 2 | 0 | 26 | 3.01 |
OC1CS(=O)(=O)OC1C1=COCC1 | O=S1(=O)CC(O)C(C2=COCC2)O1 | false | CC1CC(C)(C)CC1C1CCCC1 | O=S1(=O)CCC(C2=COCC2)O1 | 206.219 | 43.3186 | -0.6199 | 5 | 1 | 23 | 72.83 |
CNC1=CC=C(Cl)C=C1OCC#N | CNc1ccc(Cl)cc1OCC#N | false | CCCCC1CC(C)CCC1CC | c1ccccc1 | 196.637 | 52.1067 | 2.28408 | 3 | 1 | 22 | 45.05 |
CC12OCC3C1C2C(=O)N3C(N)=S | CC12OCC3C1C2C(=O)N3C(N)=S | true | CC(C)C1C(C)C2C3C1CCC23C | O=C1NC2COC3C1C23 | 198.247 | 48.7564 | -0.5243 | 3 | 1 | 23 | 55.56 |
CC1=CC(N)C2=C1OC(=O)C=C2Cl | CC1=CC(N)c2c(Cl)cc(=O)oc21 | false | CC1CC(C)C2C(C)CC(C)C2C1 | O=c1ccc2c(o1)C=CC2 | 197.621 | 50.5674 | 1.7099 | 3 | 1 | 21 | 56.23 |
CON=C1SNN=C1CCC=CC | CC=CCCc1n[nH]sc1=NOC | false | CCCCCC1CCCC1CCC | N=c1cn[nH]s1 | 199.279 | 52.1717 | 1.442 | 4 | 1 | 26 | 50.27 |
CC1C2C3=C(Cl)C=CN3NC12C=C | C=CC12Nn3ccc(Cl)c3C1C2C | false | CCC12CC3CCC(C)C3C1C2C | c1cc2n(c1)NC1CC21 | 194.665 | 53.6357 | 2.3567 | 2 | 1 | 24 | 16.96 |
COC=C1CCN2C(C)=C(Cl)C=C12 | COC=C1CCn2c1cc(Cl)c2C | false | CCCC1CCC2C(C)C(C)CC12 | C=C1CCn2cccc21 | 197.665 | 53.782 | 2.84092 | 2 | 0 | 25 | 14.16 |
CON=C1N(C)S(=O)(=O)C(=C)C1=O | C=C1C(=O)C(=NOC)N(C)S1(=O)=O | false | CCCC1C(C)C(C)C(C)(C)C1C | C=C1C(=O)C(=N)NS1(=O)=O | 204.207 | 45.2738 | -0.6957 | 5 | 0 | 21 | 76.04 |
CC1=CN=C2SC(CC3CO3)=NN12 | Cc1cnc2sc(CC3CO3)nn12 | false | CC1CCC2CC(CC3CC3)CC12 | c1cn2nc(CC3CO3)sc2n1 | 195.247 | 49.045 | 1.04052 | 5 | 0 | 22 | 42.72 |
CCN1SC=C(N(C)C2CC2)C1=N | CCn1scc(N(C)C2CC2)c1=N | false | CCC1CCC(C(C)C2CC2)C1C | N=c1[nH]scc1NC1CC1 | 197.307 | 55.2627 | 1.64757 | 4 | 1 | 28 | 32.02 |
OC1C=CC2C1N2C1=NSNC1=O | O=c1[nH]snc1N1C2C=CC(O)C21 | false | CC1CCCC1C1C2CCC(C)C21 | O=c1[nH]snc1N1C2C=CCC21 | 197.219 | 47.9365 | -0.6807 | 5 | 2 | 20 | 68.99 |
C=CCC(C1CO1)C1=CNSC1=N | C=CCC(c1c[nH]sc1=N)C1CO1 | false | CCCC(C1CC1)C1CCCC1C | N=c1s[nH]cc1CC1CO1 | 196.275 | 51.8194 | 1.61417 | 3 | 2 | 25 | 52.17 |
CC1=CC2C(C1(O)C2=O)S(N)(=O)=O | CC1=CC2C(=O)C1(O)C2S(N)(=O)=O | false | CC1CC2C(C)C1(C)C2C(C)(C)C | O=C1C2C=CC1C2 | 203.219 | 44.099 | -1.4666 | 4 | 2 | 22 | 97.46 |
CC1CNCCN=CNCS1(=O)=O | CC1CNCCN=CNCS1(=O)=O | true | CC1CCCCCCCCC1(C)C | O=S1(=O)CCNCCN=CNC1 | 205.283 | 52.6132 | -1.0317 | 5 | 2 | 28 | 70.56 |
CC(=C)CC1=C(O)SC2=C1N=NN2 | C=C(C)Cc1c(O)sc2[nH]nnc12 | false | CC(C)CC1C(C)CC2CCCC21 | c1cc2nn[nH]c2s1 | 195.247 | 51.9485 | 1.8436 | 4 | 2 | 22 | 61.8 |
CNCS(=O)(=O)C1CC(CC=O)O1 | CNCS(=O)(=O)C1CC(CC=O)O1 | true | CCCC1CC(C(C)(C)CCC)C1 | C1COC1 | 207.251 | 46.8055 | -0.7179 | 5 | 1 | 26 | 72.47 |
CC1=CC(C#N)C(OC1)S(N)(=O)=O | CC1=CC(C#N)C(S(N)(=O)=O)OC1 | false | CCC1CC(C)CCC1C(C)(C)C | C1=CCOCC1 | 202.235 | 45.7072 | -0.28272 | 4 | 1 | 23 | 93.18 |
COC1=NN=C(S1)C1CNN=CC1 | COc1nnc(C2CC=NNC2)s1 | false | CCC1CCC(C2CCCCC2)C1 | C1=NNCC(c2nncs2)C1 | 198.251 | 50.3137 | 0.6094 | 6 | 1 | 23 | 59.4 |
C=CN1NC2C(COS2(=O)=O)C1=N | C=CN1NC2C(COS2(=O)=O)C1=N | true | CCC1CC2C(CCC2(C)C)C1C | N=C1NNC2C1COS2(=O)=O | 203.223 | 45.0482 | -0.77033 | 5 | 2 | 22 | 82.49 |
CCNCCN1C=C(SC1=N)C#C | C#Cc1cn(CCNCC)c(=N)s1 | false | CCCCCC1CC(CC)CC1C | N=c1[nH]ccs1 | 195.291 | 54.6424 | 0.61987 | 4 | 2 | 26 | 40.81 |
CONC=CC1=C2CCC(O2)=C1Cl | CONC=Cc1c2oc(c1Cl)CC2 | false | CCCCCC1C2CCC(C2)C1C | c1cc2oc1CC2 | 199.637 | 50.3047 | 2.1533 | 3 | 1 | 23 | 34.4 |
COCC1CC2=C(O)SN=C2N1C | COCC1Cc2c(nsc2O)N1C | false | CCCC1CC2C(C)CCC2C1C | c1snc2c1CCN2 | 200.263 | 51.5498 | 0.856 | 5 | 1 | 25 | 45.59 |
CC1(C)CC11CS(=O)(=O)C(=C)CO1 | C=C1COC2(CC2(C)C)CS1(=O)=O | false | CC1CCC2(CC1(C)C)CC2(C)C | C=C1COC2(CC2)CS1(=O)=O | 202.275 | 50.0078 | 1.1138 | 3 | 0 | 27 | 43.37 |
O=C1C2C=NN=CC22OC2S1(=O)=O | O=C1C2C=NN=CC23OC3S1(=O)=O | false | CC1C2CCCCC23CC3C1(C)C | O=C1C2C=NN=CC23OC3S1(=O)=O | 200.175 | 42.0048 | -1.2771 | 6 | 0 | 17 | 88.46 |
OC12CC1NC1C3=CSN=C3C21O | OC12CC1NC1c3csnc3C12O | false | CC12CC1CC1C3CCCC3C12C | c1snc2c1C1NC3CC3C21 | 196.231 | 45.2423 | -0.508 | 5 | 3 | 21 | 65.38 |
CN=C1C=NSN1OCC(C)C#N | CN=c1cnsn1OCC(C)C#N | false | CCC(C)CCC1CCCC1CC | N=c1cns[nH]1 | 198.251 | 47.815 | 0.06338 | 6 | 0 | 23 | 63.2 |
CC1CCCC=CC1NNC(N)=S | CC1CCCC=CC1NNC(N)=S | true | CC(C)CCC1CCCCCC1C | C1=CCCCCC1 | 199.323 | 58.9998 | 1.069 | 2 | 3 | 30 | 50.08 |
CN1NCCCNC(C#C)S1(=O)=O | C#CC1NCCCNN(C)S1(=O)=O | false | CCC1CCCCCC(C)C1(C)C | O=S1(=O)CNCCCNN1 | 203.267 | 49.9262 | -1.2948 | 4 | 2 | 26 | 61.44 |
NC(=S)N1OCC(C=C1)C#CCO | NC(=S)N1C=CC(C#CCO)CO1 | false | CCCCC1CCC(C(C)C)CC1 | C1=CNOCC1 | 198.247 | 52.0682 | -0.3972 | 3 | 2 | 23 | 58.72 |
C=NN=CCOCCC1=CSN=N1 | C=NN=CCOCCc1csnn1 | false | CCCCCCCCC1CCCC1 | c1csnn1 | 198.251 | 52.473 | 0.7836 | 6 | 0 | 23 | 59.73 |
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