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=C1C=CCC2C1OC1=C2SN=C1 | O=C1C=CCC2c3sncc3OC12 | false | CC1CCCC2C1CC1CCCC12 | O=C1C=CCC2c3sncc3OC12 | 193.227 | 48.035 | 1.5167 | 4 | 0 | 20 | 39.19 |
OC1CC2CS(=O)(=O)OC(=C)CC12 | C=C1CC2C(O)CC2CS(=O)(=O)O1 | false | CC1CC2C(C)CC2CC(C)(C)C1 | C=C1CC2CCC2CS(=O)(=O)O1 | 204.247 | 46.2326 | 0.2472 | 4 | 1 | 25 | 63.6 |
CC1(CC2COS(=O)(=O)C1O2)C#N | CC1(C#N)CC2COS(=O)(=O)C1O2 | false | CCC1(C)CC2CCC(C)(C)C1C2 | O=S1(=O)OCC2CCC1O2 | 203.219 | 41.8698 | -0.00872 | 5 | 0 | 22 | 76.39 |
CN=CN1C=C(Cl)C(=O)N=CC1=N | CN=Cn1cc(Cl)c(=O)ncc1=N | false | CCCC1CC(C)C(C)CCC1C | N=c1cnc(=O)cc[nH]1 | 198.613 | 49.1757 | -0.11763 | 5 | 1 | 20 | 71.1 |
CON=C1CCC(=C1)N(O)C(N)=S | CON=C1C=C(N(O)C(N)=S)CC1 | false | CCCC1CCC(C(C)C(C)C)C1 | N=C1C=CCC1 | 201.251 | 52.1719 | 0.6013 | 4 | 2 | 24 | 71.08 |
CC1NCC(=O)C2=C1N=C(CO)S2 | CC1NCC(=O)c2sc(CO)nc21 | false | CCC1CC2C(C)CCC(C)C2C1 | O=C1CNCc2ncsc21 | 198.247 | 48.785 | 0.4823 | 5 | 2 | 23 | 62.22 |
CN1CC2(C1)C1CCC1OS2(=O)=O | CN1CC2(C1)C1CCC1OS2(=O)=O | true | CC1CC2(C1)C1CCC1CC2(C)C | O=S1(=O)OC2CCC2C12CNC2 | 203.263 | 46.7448 | -0.1908 | 4 | 0 | 26 | 46.61 |
CC1NS(=O)(=O)C2COC12C(N)=O | CC1NS(=O)(=O)C2COC12C(N)=O | true | CC(C)C12CCC1C(C)(C)CC2C | O=S1(=O)NCC2OCC21 | 206.223 | 43.1829 | -2.0692 | 4 | 2 | 23 | 98.49 |
CN1C(C#N)C11C2CC(O2)S1(=O)=O | CN1C(C#N)C12C1CC(O1)S2(=O)=O | false | CCC1C(C)C12C1CC(C1)C2(C)C | O=S1(=O)C2CC(O2)C12CN2 | 200.219 | 42.0928 | -0.93632 | 5 | 0 | 21 | 70.17 |
CC1=CC2OCCS(=O)(=O)NC2C1 | CC1=CC2OCCS(=O)(=O)NC2C1 | true | CC1CC2CCCC(C)(C)CC2C1 | O=S1(=O)CCOC2C=CCC2N1 | 203.263 | 48.8245 | 0.0232 | 3 | 1 | 26 | 55.4 |
CC1=NC2=C(S1)C1=C(C2)OC(=N)N1 | Cc1nc2c(s1)-c1[nH]c(=N)oc1C2 | false | CC1CC2CC3CC(C)CC3C2C1 | N=c1[nH]c2c(o1)Cc1ncsc1-2 | 193.231 | 47.5644 | 1.42329 | 4 | 2 | 20 | 65.67 |
ClC1=CON2C1=NC(CC2=C)C=O | C=C1CC(C=O)N=C2C(Cl)=CON12 | false | CCC1CC(C)C2CCC(C)C2C1 | C=C1CCN=C2C=CON12 | 198.609 | 47.904 | 1.1972 | 4 | 0 | 20 | 41.9 |
CCC1=CSC=C1COC(C)=NO | CCc1cscc1COC(C)=NO | false | CCC(C)CCC1CCCC1CC | c1ccsc1 | 199.275 | 53.3815 | 2.6347 | 4 | 1 | 26 | 41.82 |
CC1OC(=C)C(C)C1C1=CSN=C1 | C=C1OC(C)C(c2cnsc2)C1C | false | CC1CC(C)C(C2CCCC2)C1C | C=C1CC(c2cnsc2)CO1 | 195.287 | 53.706 | 2.7952 | 3 | 0 | 26 | 22.12 |
O=S1(=O)CCC11N=NC2=C1N=CN2 | O=S1(=O)CCC12N=Nc1[nH]cnc12 | false | CC1(C)CCC12CCC1CCCC12 | O=S1(=O)CCC12N=Nc1[nH]cnc12 | 198.207 | 43.1855 | 0.4783 | 5 | 1 | 19 | 87.54 |
CN1C=NOCC1C1=COC(=O)S1 | CN1C=NOCC1c1coc(=O)s1 | false | CC1CCC(C2CCCCC2C)C1 | O=c1occ(C2CON=CN2)s1 | 200.219 | 47.803 | 0.6477 | 6 | 0 | 21 | 55.04 |
OCC1(O)C2=C(COC1=C)C=CS2 | C=C1OCc2ccsc2C1(O)CO | false | CCC1(C)C(C)CCC2CCCC21 | C=C1Cc2sccc2CO1 | 198.243 | 49.2306 | 0.9719 | 4 | 2 | 23 | 49.69 |
CC12CC(N1)C(NS(=O)(=O)CO)=C2 | CC12C=C(NS(=O)(=O)CO)C(C1)N2 | false | CCC(C)(C)CC1CC2(C)CC1C2 | C1=CC2CC1N2 | 204.251 | 47.17 | -1.1263 | 4 | 3 | 25 | 78.43 |
CN1C(=O)C(=C)OCC2CN2C1=S | C=C1OCC2CN2C(=S)N(C)C1=O | false | CC1CCC2CC2C(C)C(C)C1C | C=C1OCC2CN2C(=S)NC1=O | 198.247 | 50.954 | -0.0422 | 3 | 0 | 23 | 32.55 |
CC1(CC=CO1)C(CN)NC(N)=S | CC1(C(CN)NC(N)=S)CC=CO1 | false | CCC(CC(C)C)C1(C)CCCC1 | C1=COCC1 | 201.295 | 56.0105 | -0.1604 | 3 | 3 | 28 | 73.3 |
CC(C#C)C1=C(CC(N)=N)SC=N1 | C#CC(C)c1ncsc1CC(=N)N | false | CCC(C)C1CCCC1CC(C)C | c1cscn1 | 193.275 | 54.9801 | 1.35827 | 3 | 2 | 24 | 62.76 |
NC1=C2SC(OCC(=C)OC=C2)=C1 | C=C1COc2cc(N)c(s2)C=CO1 | false | CC1CCCC2CC(CC1)CC2C | C=C1COc2ccc(s2)C=CO1 | 195.243 | 53.4854 | 2.2237 | 4 | 1 | 22 | 44.48 |
CC1=NOS(=O)(=O)C(N)C1(C)C#C | C#CC1(C)C(C)=NOS(=O)(=O)C1N | false | CCC1(C)C(C)CCC(C)(C)C1C | O=S1(=O)CCC=NO1 | 202.235 | 48.0292 | -0.3534 | 5 | 1 | 23 | 81.75 |
CN(C)C1CS(=O)(=O)OC=C1C#N | CN(C)C1CS(=O)(=O)OC=C1C#N | true | CCC1CCC(C)(C)CC1C(C)C | O=S1(=O)CCC=CO1 | 202.235 | 46.0428 | -0.31592 | 5 | 0 | 23 | 70.4 |
CCCC1=C2C(O)C(=O)OC2=NS1 | CCCc1snc2c1C(O)C(=O)O2 | false | CCCC1CCC2CC(C)C(C)C12 | O=C1Cc2csnc2O1 | 199.231 | 46.7038 | 1.048 | 5 | 1 | 22 | 59.42 |
CC1OC2CC3NN(C2C13)C(N)=S | CC1OC2CC3NN(C(N)=S)C2C31 | false | CC(C)C1CC2CC3CC(C)C2C31 | C1C2NNC3C1OCC23 | 199.279 | 51.7781 | -0.4054 | 3 | 2 | 26 | 50.52 |
CCC1=NSN2CCC(CN)N=C12 | CCC1=NSN2CCC(CN)N=C12 | true | CCC1CCC2CCC(CC)C2C1 | C1=NSN2CCCN=C12 | 198.295 | 56.9174 | 0.8457 | 5 | 1 | 27 | 53.98 |
NC(CC1=CN=CS1)C(=C)OC=C | C=COC(=C)C(N)Cc1cncs1 | false | CCCC(C)C(C)CC1CCCC1 | c1cscn1 | 196.275 | 54.2154 | 1.6867 | 4 | 1 | 25 | 48.14 |
CNNC(=O)N1OS(=O)(=O)CC=C1 | CNNC(=O)N1C=CCS(=O)(=O)O1 | false | CCCC(C)C1CCCC(C)(C)C1 | O=S1(=O)CC=CNO1 | 207.211 | 43.4422 | -1.0789 | 5 | 2 | 22 | 87.74 |
O1N=CC2=C1C(=CS2)N1C=CN=C1 | c1cn(-c2csc3cnoc23)cn1 | false | C1CCC(C2CCC3CCCC32)C1 | c1cn(-c2csc3cnoc23)cn1 | 191.215 | 49.008 | 2.075 | 5 | 0 | 18 | 43.85 |
CNC1CCC(C1C)N(N)C(N)=S | CNC1CCC(N(N)C(N)=S)C1C | false | CCC1CCC(C(C)C(C)C)C1C | C1CCCC1 | 202.327 | 57.8455 | -0.2078 | 3 | 3 | 31 | 67.31 |
CC1=C2CNC(C)=NC=NC1=NS2 | CC1=NC=Nc2nsc(c2C)CN1 | false | CC1CCCC2CCC(CC1)C2C | C1=NC=Nc2cc(sn2)CN1 | 194.263 | 54.9517 | 1.63292 | 5 | 1 | 23 | 49.64 |
C=CCNC(CS(=O)(=O)C=C)C=C | C=CCNC(C=C)CS(=O)(=O)C=C | false | CCCCC(CC)CC(C)(C)CC | 201.291 | 56.1685 | 0.8749 | 3 | 1 | 28 | 46.17 | |
CC1=C2OCC(=O)NC(=C)C2=NS1 | C=C1NC(=O)COc2c1nsc2C | false | CC1CCC2C(C)CCC2C(C)C1 | C=C1NC(=O)COc2csnc21 | 196.231 | 49.5227 | 0.93082 | 4 | 1 | 21 | 51.22 |
NC(=S)N1OC(=NO)C2=C1CC=C2 | NC(=S)n1oc(=NO)c2c1CC=C2 | false | CCC1CC(C(C)C)C2CCCC12 | N=c1o[nH]c2c1C=CC2 | 197.219 | 48.9689 | 0.032 | 5 | 2 | 20 | 76.68 |
NN1N=C2SC1=NCCC(O)C=C2 | NN1N=C2C=CC(O)CCN=C1S2 | false | CC1CCCC2CC(CC1)CC2C | C1=CC2=NNC(=NCCC1)S2 | 198.251 | 53.1182 | -0.1008 | 6 | 2 | 23 | 74.21 |
CC(C)NC1CN(C)S(=O)(=O)C1=O | CC(C)NC1CN(C)S(=O)(=O)C1=O | true | CC(C)CC1CC(C)C(C)(C)C1C | O=C1CCNS1(=O)=O | 206.267 | 48.6165 | -0.8452 | 4 | 1 | 27 | 66.48 |
OCC1=C(C#N)N2NC(=N)SC2=C1 | N#Cc1c(CO)cc2sc(=N)[nH]n12 | false | CCC1CC2CC(C)CC2C1CC | N=c1[nH]n2cccc2s1 | 194.219 | 46.1172 | 0.17235 | 5 | 3 | 19 | 88.07 |
CC1(C)OS(=O)(=O)C2OCCOC12 | CC1(C)OS(=O)(=O)C2OCCOC21 | false | CC1(C)CC(C)(C)C2CCCCC21 | O=S1(=O)OCC2OCCOC21 | 208.235 | 43.5638 | -0.1335 | 5 | 0 | 25 | 61.83 |
COC(C)(C)CCC1=CNSC1=O | COC(C)(C)CCc1c[nH]sc1=O | false | CCC(C)(C)CCC1CCCC1C | O=c1cc[nH]s1 | 201.291 | 54.3487 | 1.794 | 3 | 1 | 28 | 42.09 |
CC1C(N)(CNC(N)=S)C1(O)C=C | C=CC1(O)C(C)C1(N)CNC(N)=S | false | CCC1(C)C(C)C1(C)CCC(C)C | C1CC1 | 201.295 | 56.0173 | -0.9161 | 3 | 4 | 28 | 84.3 |
CC1NS(=O)(=O)N2C(C)(C)C12CO | CC1NS(=O)(=O)N2C(C)(C)C12CO | true | CCC12C(C)CC(C)(C)C1C2(C)C | O=S1(=O)NCC2CN21 | 206.267 | 47.2523 | -0.9518 | 3 | 2 | 27 | 69.41 |
CC#CC1(N=CNS1(=O)=O)C1CO1 | CC#CC1(C2CO2)N=CNS1(=O)=O | false | CCCC1(C2CC2)CCCC1(C)C | O=S1(=O)NC=NC1C1CO1 | 200.219 | 46.4685 | -0.9339 | 4 | 1 | 21 | 71.06 |
NS(=O)(=O)CC1OC(C=C)C1C#N | C=CC1OC(CS(N)(=O)=O)C1C#N | false | CCC1CC(CC(C)(C)C)C1CC | C1COC1 | 202.235 | 45.9352 | -0.63192 | 4 | 1 | 23 | 93.18 |
CC(CC1=NC=C(O)S1)C#CCO | CC(C#CCO)Cc1ncc(O)s1 | false | CCCCC(C)CC1CCC(C)C1 | c1cscn1 | 197.259 | 51.5086 | 1.023 | 4 | 2 | 24 | 53.35 |
CC1ON(C=NC2COC12)C(N)=S | CC1ON(C(N)=S)C=NC2COC21 | false | CC(C)C1CCC2CCC2C(C)C1 | C1=NC2COC2CON1 | 201.251 | 51.1914 | -0.3386 | 4 | 1 | 24 | 60.08 |
CC1OC11C(C=CS1(=O)=O)C(N)=N | CC1OC12C(C(=N)N)C=CS2(=O)=O | false | CC(C)C1CCC(C)(C)C12CC2C | O=S1(=O)C=CCC12CO2 | 202.235 | 46.7419 | -0.40433 | 4 | 2 | 23 | 96.54 |
CC1(CCN1)C1CC2=C(O1)SC=C2 | CC1(C2Cc3ccsc3O2)CCN1 | false | CC1(C2CC3CCCC3C2)CCC1 | c1cc2c(s1)OC(C1CCN1)C2 | 195.287 | 53.4637 | 1.8036 | 3 | 1 | 26 | 21.26 |
C#CC(OC1=CSN=N1)=NN1CC1 | C#CC(=NN1CC1)Oc1csnn1 | false | CCC(CC1CCCC1)CC1CC1 | C(=NN1CC1)Oc1csnn1 | 194.219 | 48.378 | 0.1792 | 6 | 0 | 19 | 50.38 |
OCC1C2C(CC2C#N)NS1(=O)=O | N#CC1CC2NS(=O)(=O)C(CO)C12 | false | CCC1CC2CC(C)(C)C(CC)C12 | O=S1(=O)CC2CCC2N1 | 202.235 | 43.9273 | -1.19142 | 4 | 2 | 23 | 90.19 |
NC(=S)N1N=CC2(CC=NO2)C1=C | C=C1N(C(N)=S)N=CC12CC=NO2 | false | CC(C)C1CCC2(CCCC2)C1C | C=C1NN=CC12CC=NO2 | 196.235 | 53.1814 | 0.19 | 4 | 1 | 21 | 63.21 |
C=CC1COC2=C(C1)C(C=C)=NS2 | C=Cc1nsc2c1CC(C=C)CO2 | false | CCC1CCC2CCC(CC)C2C1 | c1nsc2c1CCCO2 | 193.271 | 55.091 | 2.5232 | 3 | 0 | 24 | 22.12 |
OC1=CSC(=C1)C1=C(NN=N1)C#N | N#Cc1[nH]nnc1-c1cc(O)cs1 | false | CCC1CCCC1C1CCC(C)C1 | c1csc(-c2c[nH]nn2)c1 | 192.203 | 46.0755 | 1.11048 | 5 | 2 | 17 | 85.59 |
NC1CC(=C)CNNC2=NSC=C12 | C=C1CNNc2nscc2C(N)C1 | false | CC1CCCC2CCCC2C(C)C1 | C=C1CCc2csnc2NNC1 | 196.279 | 54.4248 | 1.0193 | 5 | 3 | 25 | 62.97 |
CC(CC1COS1(=O)=O)=C(C)C#N | CC(C#N)=C(C)CC1COS1(=O)=O | false | CCC(C)C(C)CC1CCC1(C)C | O=S1(=O)CCO1 | 201.247 | 47.2638 | 0.96508 | 4 | 0 | 24 | 67.16 |
CNC(=S)NN1CC=CC(C)(N)C1 | CNC(=S)NN1CC=CC(C)(N)C1 | true | CCC(C)CC1CCCC(C)(C)C1 | C1=CCNCC1 | 200.311 | 58.0988 | -0.4155 | 3 | 3 | 29 | 53.32 |
NC1CC2(N)CCC2(C1)S(O)(=O)=O | NC1CC2(N)CCC2(S(=O)(=O)O)C1 | false | CC1CC2(C)CCC2(C(C)(C)C)C1 | C1CC2CCC2C1 | 206.267 | 47.6414 | -0.7746 | 4 | 3 | 27 | 106.41 |
CNC1=CC2=C(CC3CCC3C2)S1 | CNc1cc2c(s1)CC1CCC1C2 | false | CCC1CC2CC3CCC3CC2C1 | c1cc2c(s1)CC1CCC1C2 | 193.315 | 57.4877 | 2.9146 | 2 | 1 | 28 | 12.03 |
CCC(NC)C(C=O)C1=NSN=N1 | CCC(NC)C(C=O)c1nnsn1 | false | CCC(CC)C(CC)C1CCCC1 | c1nnsn1 | 200.267 | 49.6477 | 0.2136 | 6 | 1 | 25 | 67.77 |
CC=CC1=C(CNC(N)=S)COC1 | CC=CC1=C(CNC(N)=S)COC1 | true | CCCC1CCCC1CCC(C)C | C1=CCOC1 | 198.291 | 57.4471 | 0.7225 | 2 | 2 | 27 | 47.28 |
OCC1(CS(=O)(=O)CCC#C)CN1 | C#CCCS(=O)(=O)CC1(CO)CN1 | false | CCCCC(C)(C)CC1(CC)CC1 | C1CN1 | 203.263 | 49.9233 | -1.2412 | 4 | 2 | 26 | 76.31 |
ON=C1CCCC=C2CNC(=S)N12 | ON=C1CCCC=C2CNC(=S)N21 | false | CCC1CCCCC2CCC(C)C12 | N=C1CCCC=C2CNC(=S)N12 | 197.263 | 53.5952 | 1.032 | 3 | 2 | 24 | 47.86 |
O=C1NS(=O)(=O)C2CCC=CC2O1 | O=C1NS(=O)(=O)C2CCC=CC2O1 | true | CC1CC2CCCCC2C(C)(C)C1 | O=C1NS(=O)(=O)C2CCC=CC2O1 | 203.219 | 44.4865 | 0.1432 | 4 | 1 | 22 | 72.47 |
CC12CC1C(NC2=O)S(=O)(=O)CO | CC12CC1C(S(=O)(=O)CO)NC2=O | false | CCC(C)(C)C1CC(C)C2(C)CC12 | O=C1NCC2CC12 | 205.235 | 44.1503 | -1.1669 | 4 | 2 | 24 | 83.47 |
CC1CC2=C(SC=C2N2CC2)C1C | CC1Cc2c(N3CC3)csc2C1C | false | CC1CC2C(C3CC3)CCC2C1C | c1sc2c(c1N1CC1)CCC2 | 193.315 | 57.815 | 2.8638 | 2 | 0 | 28 | 3.01 |
OC1C2CC2C2=C1N1SC=NC1=N2 | OC1c2c(nc3ncsn23)C2CC12 | false | CC1C2CC2C2CC3CCCC3C12 | c1nc2nc3c(n2s1)CC1CC31 | 193.231 | 46.6718 | 0.9413 | 5 | 1 | 20 | 50.42 |
O=CC1CN=C2C=C(SN2O1)C=O | O=CC1=CC2=NCC(C=O)ON2S1 | false | CCC1CCC2CC(CC)CC2C1 | C1=CC2=NCCON2S1 | 198.203 | 46.816 | -0.0558 | 6 | 0 | 19 | 58.97 |
CN1C=NCCOCC2=CSC1=C2 | CN1C=NCCOCc2csc1c2 | false | CC1CCCCCCC2CCC1C2 | C1=NCCOCc2csc(c2)N1 | 196.275 | 55.737 | 1.7428 | 4 | 0 | 25 | 24.83 |
CC=COC1CC1C1=NSC=C1Cl | CC=COC1CC1c1nscc1Cl | false | CCCCC1CC1C1CCCC1C | c1cc(C2CC2)ns1 | 215.705 | 54.169 | 3.2026 | 3 | 0 | 23 | 22.12 |
OCCNC(=S)NC=CC(=C)C=O | C=C(C=O)C=CNC(=S)NCCO | false | CCCCC(C)CCCC(C)CC | 200.263 | 55.1662 | -0.2884 | 3 | 3 | 25 | 61.36 | |
OC1=C(O)SC(N1)=NCC(=C)C=C | C=CC(=C)CN=c1[nH]c(O)c(O)s1 | false | CCC(C)CCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 198.247 | 51.7663 | 1.1303 | 4 | 3 | 23 | 68.61 |
NC1=CSC2=C1C(N)(C=C2)C1CO1 | Nc1csc2c1C(N)(C1CO1)C=C2 | false | CC1CCC2CCC(C)(C3CC3)C12 | C1=CC(C2CO2)c2ccsc21 | 194.259 | 53.3708 | 0.9099 | 4 | 2 | 23 | 64.57 |
ON=CCC1=NC2=C(S1)C(O)=CO2 | ON=CCc1nc2occ(O)c2s1 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2scnc2o1 | 198.203 | 47.5333 | 1.5974 | 6 | 2 | 19 | 78.85 |
CC1CNC(C)C1NC1=NSC=N1 | CC1CNC(C)C1Nc1ncsn1 | false | CC1CCC(C)C1CC1CCCC1 | c1nc(NC2CCNC2)ns1 | 198.295 | 53.9484 | 0.9464 | 5 | 2 | 27 | 49.84 |
CNC1=NC(=O)C(Cl)=C(Cl)C=C1N | CNc1nc(=O)c(Cl)c(Cl)cc1N | false | CCC1CC(C)C(C)C(C)CC1C | O=c1cccccn1 | 220.059 | 54.4861 | 1.3725 | 4 | 2 | 20 | 68.01 |
C=C1C(CC2=CSC=N2)C=CC1=O | C=C1C(=O)C=CC1Cc1cscn1 | false | CC1CCC(CC2CCCC2)C1C | C=C1C(=O)C=CC1Cc1cscn1 | 191.255 | 52.595 | 1.9969 | 3 | 0 | 22 | 29.96 |
NC1=CSC(O)=C1CC=CC=NO | Nc1csc(O)c1CC=CC=NO | false | CCCCCCC1C(C)CCC1C | c1ccsc1 | 198.247 | 53.5187 | 1.5946 | 5 | 3 | 23 | 78.84 |
CC1C#CCNS(=O)(=O)N=CN1O | CC1C#CCNS(=O)(=O)N=CN1O | true | CC1CCCCC(C)(C)CCC1C | O=S1(=O)N=CNCC#CCN1 | 203.223 | 46.278 | -1.0542 | 4 | 2 | 22 | 82 |
CC(OS(N)(=O)=O)C1OCC2NC12 | CC(OS(N)(=O)=O)C1OCC2NC21 | false | CC(CC(C)(C)C)C1CCC2CC21 | C1OCC2NC12 | 208.239 | 44.1059 | -1.6658 | 5 | 2 | 25 | 100.56 |
CC1=NC(=CN1O)C1=C(O)SN=C1 | Cc1nc(-c2cnsc2O)cn1O | false | CC1CC(C2CCCC2C)CC1C | c1nc(-c2cnsc2)c[nH]1 | 197.219 | 46.9213 | 1.25792 | 6 | 2 | 20 | 71.17 |
CC(C)S(=O)(=O)NC1(C)CC(C)C1 | CC1CC(C)(NS(=O)(=O)C(C)C)C1 | false | CC1CC(C)(CC(C)(C)C(C)C)C1 | C1CCC1 | 205.323 | 53.9945 | 1.5028 | 2 | 1 | 32 | 46.17 |
C=C1OC=C2C3=CSC=C3CC=C12 | C=c1occ2c1=CCc1cscc1-2 | false | CC1CCC2C1CCC1CCCC12 | C=c1occ2c1=CCc1cscc1-2 | 188.251 | 54.962 | 1.755 | 2 | 0 | 21 | 13.14 |
COCCS(=O)(=O)C(C)(CO)C=C | C=CC(C)(CO)S(=O)(=O)CCOC | false | CCCCC(C)(C)C(C)(CC)CC | 208.279 | 51.3506 | -0.0154 | 4 | 1 | 29 | 63.6 | |
CC=CS(=O)(=O)CNCC=CCO | CC=CS(=O)(=O)CNCC=CCO | true | CCCCCCCC(C)(C)CCC | 205.279 | 52.8293 | 0.0304 | 4 | 2 | 28 | 66.4 | |
CC1C2=C(CCC1=C)SC(O2)=NN | C=C1CCc2sc(=NN)oc2C1C | false | CCC1CC2CCC(C)C(C)C2C1 | C=C1CCc2sc(=N)oc2C1 | 196.275 | 52.2114 | 1.7214 | 4 | 1 | 25 | 51.52 |
OC1=C2SC(CC3CC2C3=O)=C1Cl | O=C1C2Cc3sc(c(O)c3Cl)C1C2 | false | CC1C2CC3CC(C3C)C(C2)C1C | O=C1C2Cc3ccc(s3)C1C2 | 214.673 | 50.5528 | 2.3358 | 3 | 1 | 20 | 37.3 |
CC#CCC(CCCO)NC(N)=S | CC#CCC(CCCO)NC(N)=S | true | CCCCC(CCCC)CC(C)C | 200.307 | 58.0959 | 0.3741 | 2 | 3 | 29 | 58.28 | |
CC12CN1S(=O)(=O)C(OCC=C)=C2 | C=CCOC1=CC2(C)CN2S1(=O)=O | false | CCCCC1CC2(C)CC2C1(C)C | O=S1(=O)C=CC2CN21 | 201.247 | 48.2628 | 0.4481 | 3 | 0 | 24 | 46.38 |
COCCC1=C(C)C=C(S1)C=NN | COCCc1sc(C=NN)cc1C | false | CCCCC1CC(CCC)CC1C | c1ccsc1 | 198.291 | 56.4174 | 1.53802 | 4 | 1 | 27 | 47.61 |
CC=C1CC(=C)C(=C)CCS1(=O)=O | C=C1CCS(=O)(=O)C(=CC)CC1=C | false | CCC1CC(C)C(C)CCC1(C)C | C=C1CCS(=O)(=O)C(=C)CC1=C | 198.287 | 55.0578 | 2.2112 | 2 | 0 | 27 | 34.14 |
C1CC2CNC1C#CC1=NN=C2S1 | C1#CC2CCC(CN2)c2nnc1s2 | false | C1CC2CCC(C2)C2CCC1CC2 | C1#CC2CCC(CN2)c2nnc1s2 | 191.259 | 50.5527 | 0.7388 | 4 | 1 | 22 | 37.81 |
CC1=C2C3CC(O3)C2S(=O)(=O)OC1 | CC1=C2C3CC(O3)C2S(=O)(=O)OC1 | true | CC1CCC(C)(C)C2C3CC(C3)C12 | O=S1(=O)OCC=C2C3CC(O3)C21 | 202.231 | 44.6378 | 0.2026 | 4 | 0 | 23 | 52.6 |
NC1=CC=C(Cl)C2=C1C(CN2)C=O | Nc1ccc(Cl)c2c1C(C=O)CN2 | false | CCC1CCC2C(C)CCC(C)C12 | c1ccc2c(c1)CCN2 | 196.637 | 53.1591 | 1.6302 | 3 | 2 | 22 | 55.12 |
CC(=O)C(=C)C1CN1C1=CC=NS1 | C=C(C(C)=O)C1CN1c1ccns1 | false | CC(C)C(C)C1CC1C1CCCC1 | c1cc(N2CC2)sn1 | 194.259 | 53.069 | 1.4769 | 4 | 0 | 23 | 32.97 |
O=CN1C=COCC2=CSC(N2)=N1 | O=CN1C=COCC2=CSC(=N1)N2 | false | CCC1CCCCC2CCC(C1)C2 | C1=COCC2=CSC(=NN1)N2 | 197.219 | 49.2397 | 0.395 | 5 | 1 | 20 | 53.93 |
NCC1C(=O)NC2=C(CO)SN=C12 | NCC1C(=O)Nc2c1nsc2CO | false | CCC1CCC2C(CC)C(C)CC12 | O=C1Cc2nscc2N1 | 199.235 | 48.4619 | -0.3702 | 5 | 3 | 22 | 88.24 |
CC1NC(=S)N(NC(=N)C=C)C=C1 | C=CC(=N)NN1C=CC(C)NC1=S | false | CCC(C)CC1CCC(C)CC1C | S=C1NC=CCN1 | 196.279 | 57.2341 | 0.74657 | 2 | 3 | 25 | 51.15 |
COC1=C(C)N=C(S1)C1OC1CO | COc1sc(C2OC2CO)nc1C | false | CCC1CC(C2CC2CC)CC1C | c1csc(C2CO2)n1 | 201.247 | 48.1028 | 0.89232 | 5 | 1 | 24 | 54.88 |
CC1C(O)C2OC11CCC2S1(=O)=O | CC1C(O)C2OC13CCC2S3(=O)=O | false | CC1C2CC3(CCC2C3(C)C)C1C | O=S1(=O)C2CCC13CCC2O3 | 204.247 | 44.7166 | -0.3307 | 4 | 1 | 25 | 63.6 |
CS(=O)(=O)C1N=C(N)CC1C1CO1 | CS(=O)(=O)C1N=C(N)CC1C1CO1 | true | CC1CC(C2CC2)C(C(C)(C)C)C1 | C1=NCC(C2CO2)C1 | 204.251 | 48.1012 | -0.867 | 5 | 1 | 25 | 85.05 |
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