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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNS(=O)(=O)C1(CNC1)OC(C)=C | C=C(C)OC1(S(=O)(=O)NC)CNC1 | false | CCC(C)(C)C1(CC(C)C)CCC1 | C1CNC1 | 206.267 | 49.4792 | -0.6147 | 4 | 2 | 27 | 67.43 |
CN(CC1=CC(C=O)=C(C)S1)C=N | Cc1sc(CN(C)C=N)cc1C=O | false | CCC(C)CC1CC(C)C(CC)C1 | c1ccsc1 | 196.275 | 54.6942 | 1.90789 | 3 | 1 | 25 | 44.16 |
CNN=C1N=CN(CC=C)C=C1Cl | C=CCn1cnc(=NNC)c(Cl)c1 | false | CCCC1CCC(CCC)C(C)C1 | N=c1cc[nH]cn1 | 198.657 | 52.0567 | 0.7576 | 4 | 1 | 24 | 42.21 |
CCC1=COC(NC(N)=S)=C1C#C | C#Cc1c(CC)coc1NC(N)=S | false | CCC1CCC(CC(C)C)C1CC | c1ccoc1 | 194.259 | 56.4291 | 1.4788 | 2 | 2 | 23 | 51.19 |
CC(C)C=C1NS(=O)(=O)N(C)C=C1 | CC(C)C=C1C=CN(C)S(=O)(=O)N1 | false | CC(C)CC1CCC(C)C(C)(C)C1 | C=C1C=CNS(=O)(=O)N1 | 202.279 | 51.8795 | 0.8198 | 2 | 1 | 27 | 49.41 |
CC=COC1=C2CC(C)(C)C2=NS1 | CC=COc1snc2c1CC2(C)C | false | CCCCC1CCC2C1CC2(C)C | c1snc2c1CC2 | 195.287 | 54.286 | 2.8892 | 3 | 0 | 26 | 22.12 |
NC12CCC1(N)CS(=O)(=O)NOC2 | NC12CCC1(N)CS(=O)(=O)NOC2 | true | CC1(C)CCCC2(C)CCC2(C)C1 | O=S1(=O)CC2CCC2CON1 | 207.255 | 45.9453 | -1.9602 | 5 | 3 | 26 | 107.44 |
CCS(=O)(=O)C#CCOC1CCC1 | CCS(=O)(=O)C#CCOC1CCC1 | true | CCC(C)(C)CCCCC1CCC1 | C1CCC1 | 202.275 | 50.8278 | 0.9511 | 3 | 0 | 27 | 43.37 |
CCCC(C)COCS(=O)(=O)CO | CCCC(C)COCS(=O)(=O)CO | true | CCCC(C)CCCC(C)(C)CC | 210.295 | 50.8966 | 0.7613 | 4 | 1 | 31 | 63.6 | |
CC1N=C2SC=C(O)N2OCC1=C | C=C1CON2C(O)=CSC2=NC1C | false | CC1CCC2C(C)CCC2CC1C | C=C1CN=C2SC=CN2OC1 | 198.247 | 52.1308 | 1.638 | 5 | 1 | 23 | 45.06 |
CC12CNN=CCCC1NS2(=O)=O | CC12CNN=CCCC1NS2(=O)=O | true | CC1(C)CC2CCCCCCC21C | O=S1(=O)NC2CCC=NNCC21 | 203.267 | 49.9772 | -0.5841 | 4 | 2 | 26 | 70.56 |
CCC(ON=CC)C1=C(Cl)C=CS1 | CC=NOC(CC)c1sccc1Cl | false | CCCCC(CC)C1CCCC1C | c1ccsc1 | 217.721 | 57.612 | 3.8749 | 3 | 0 | 25 | 21.59 |
NCC1=C(C=CC=NO)C(=O)NS1 | NCc1s[nH]c(=O)c1C=CC=NO | false | CCCCCC1C(C)CCC1CC | O=c1ccs[nH]1 | 199.235 | 52.1436 | 0.3683 | 5 | 3 | 22 | 91.47 |
CCC(C=O)=CC1=C(O)SN=C1N | CCC(C=O)=Cc1c(N)nsc1O | false | CCC(CC)CC1C(C)CCC1C | c1cnsc1 | 198.247 | 52.5232 | 1.4232 | 5 | 2 | 23 | 76.21 |
O=S1(=O)C=CC2CC=CC2C2CC12 | O=S1(=O)C=CC2CC=CC2C2CC21 | false | CC1(C)CCC2CCCC2C2CC21 | O=S1(=O)C=CC2CC=CC2C2CC21 | 196.271 | 50.6918 | 1.5093 | 2 | 0 | 25 | 34.14 |
CC1=C(N)OC(OCS1(=O)=O)C#C | C#CC1OCS(=O)(=O)C(C)=C(N)O1 | false | CCC1CCC(C)(C)C(C)C(C)C1 | O=S1(=O)C=COCOC1 | 203.219 | 45.4652 | -0.4875 | 5 | 1 | 22 | 78.62 |
CC(C)NC1=CSC=C1NC(C)=O | CC(=O)Nc1cscc1NC(C)C | false | CC(C)CC1CCCC1CC(C)C | c1ccsc1 | 198.291 | 57.3814 | 2.5268 | 3 | 2 | 27 | 41.13 |
COC1=C(CC#N)C(C)S(=O)(=O)C1 | COC1=C(CC#N)C(C)S(=O)(=O)C1 | true | CCCC1C(CC)CC(C)(C)C1C | O=S1(=O)CC=CC1 | 201.247 | 47.5138 | 0.61748 | 4 | 0 | 24 | 67.16 |
CN1NC2C(N=C1)C1=NSC(O)=C21 | CN1C=NC2c3nsc(O)c3C2N1 | false | CC1CCC2C3CCC(C)C3C2C1 | C1=NC2c3nscc3C2NN1 | 196.235 | 48.6515 | 0.4228 | 6 | 2 | 21 | 60.75 |
CC1=C(Cl)C(N)=NC(=N)N1CC=O | Cc1c(Cl)c(N)nc(=N)n1CC=O | false | CCCC1C(C)CC(C)C(C)C1C | N=c1nccc[nH]1 | 200.629 | 48.3051 | 0.10549 | 5 | 2 | 22 | 84.76 |
CC1NN2C(C=CCNC2=S)C1C | CC1NN2C(=S)NCC=CC2C1C | false | CC1CC2C(C)CCCCC2C1C | S=C1NCC=CC2CCNN12 | 197.307 | 57.1294 | 0.6441 | 2 | 2 | 28 | 27.3 |
C=C1C2C(N=C3N=NSN13)C2C#C | C#CC1C2N=C3N=NSN3C(=C)C12 | false | CCC1C2CC3CCCC3C(C)C12 | C=C1C2CC2N=C2N=NSN12 | 190.231 | 50.462 | 1.4485 | 5 | 0 | 19 | 40.32 |
O=S1(=O)CCC2(CC(N2)C=C1)C#N | N#CC12CCS(=O)(=O)C=CC(C1)N2 | false | CCC12CCC(C)(C)CCC(C1)C2 | O=S1(=O)C=CC2CC(CC1)N2 | 198.247 | 47.4285 | -0.05712 | 4 | 1 | 23 | 69.96 |
CN=C1NSC(=N1)C(CO)C(C)C | CN=c1nc(C(CO)C(C)C)s[nH]1 | false | CCC1CCC(C(CC)C(C)C)C1 | N=c1ncs[nH]1 | 201.295 | 52.6165 | 0.7336 | 4 | 2 | 28 | 61.27 |
O=S1(=O)OC2=C(ON=N2)C2CC1N2 | O=S1(=O)Oc2nnoc2C2CC1N2 | false | CC1(C)CC2CCCC2C2CC1C2 | O=S1(=O)Oc2nnoc2C2CC1N2 | 203.179 | 38.1275 | -0.8477 | 7 | 1 | 18 | 94.32 |
N=C1OC=C2CNC=CS(=O)(=O)N12 | N=c1occ2n1S(=O)(=O)C=CNC2 | false | CC1CCC2CCCCC(C)(C)C12 | N=c1occ2n1S(=O)(=O)C=CNC2 | 201.207 | 42.8502 | -0.68713 | 6 | 2 | 20 | 88.09 |
CCC1C2(OS1(=O)=O)C=COC2=O | CCC1C2(C=COC2=O)OS1(=O)=O | false | CCC1C(C)(C)CC12CCCC2C | O=C1OC=CC12CS(=O)(=O)O2 | 204.203 | 42.0468 | -0.0657 | 5 | 0 | 21 | 69.67 |
NS(=O)(=O)C(O)(CCON=C)C#C | C#CC(O)(CCON=C)S(N)(=O)=O | false | CCCCCC(C)(CC)C(C)(C)C | 206.223 | 47.008 | -1.381 | 5 | 2 | 23 | 101.98 | |
COCC1=C2SC(=CN2C=N1)C#C | C#Cc1cn2cnc(COC)c2s1 | false | CCCC1CCC2CC(CC)CC12 | c1cn2cncc2s1 | 192.243 | 51.717 | 1.5235 | 4 | 0 | 21 | 26.53 |
CNC1CNC(=S)NC(=CC)C=C1 | CC=C1C=CC(NC)CNC(=S)N1 | false | CCC1CCC(C)CC(CC)CC1 | C=C1C=CCCNC(=S)N1 | 197.307 | 59.4811 | 0.5121 | 2 | 3 | 28 | 36.09 |
CCCNC1=NC=CN1S(N)(=O)=O | CCCNc1nccn1S(N)(=O)=O | false | CCCCC1CCCC1C(C)(C)C | c1c[nH]cn1 | 204.255 | 49.5129 | -0.2434 | 5 | 2 | 25 | 90.01 |
OC(C#C)S(=O)(=O)CNC1CCC1 | C#CC(O)S(=O)(=O)CNC1CCC1 | false | CCC(C)C(C)(C)CCC1CCC1 | C1CCC1 | 203.263 | 49.4013 | -0.5476 | 4 | 2 | 26 | 66.4 |
NN=C1CCCC(CS(O)(=O)=O)=C1 | NN=C1C=C(CS(=O)(=O)O)CCC1 | false | CCC1CCCC(CC(C)(C)C)C1 | N=C1C=CCCC1 | 204.251 | 49.972 | 0.2992 | 4 | 2 | 25 | 92.75 |
CC1=NC(CN2CC2)CN1C(N)=S | CC1=NC(CN2CC2)CN1C(N)=S | true | CC(C)C1CC(CC2CC2)CC1C | C1=NC(CN2CC2)CN1 | 198.295 | 56.8284 | -0.3518 | 3 | 1 | 27 | 44.63 |
ON=CCC1COC2=NSC=C2O1 | ON=CCC1COc2nscc2O1 | false | CCCCC1CCC2CCCC2C1 | c1snc2c1OCCO2 | 200.219 | 46.9205 | 1.133 | 6 | 1 | 21 | 63.94 |
ON=CN(CC1=CC(O)=CS1)C=O | O=CN(C=NO)Cc1cc(O)cs1 | false | CCCC(CC)CC1CCC(C)C1 | c1ccsc1 | 200.219 | 47.8693 | 0.8296 | 5 | 2 | 21 | 73.13 |
CCC(C1CC1)C1=NOC(S1)=NN | CCC(c1noc(=NN)s1)C1CC1 | false | CCC1CCC(C(CC)C2CC2)C1 | N=c1onc(CC2CC2)s1 | 199.279 | 49.8864 | 1.4141 | 5 | 1 | 26 | 64.41 |
COC1=CS(=O)(=O)OC=C(C)C=C1 | COC1=CS(=O)(=O)OC=C(C)C=C1 | true | CCC1CCC(C)CCC(C)(C)C1 | O=S1(=O)C=CC=CC=CO1 | 202.231 | 47.9938 | 1.2942 | 4 | 0 | 23 | 52.6 |
CN1C(=N)C2CCCOC2S1(=O)=O | CN1C(=N)C2CCCOC2S1(=O)=O | true | CC1C2CCCCC2C(C)(C)C1C | N=C1NS(=O)(=O)C2OCCCC12 | 204.251 | 46.8735 | -0.00843 | 4 | 1 | 25 | 70.46 |
CC1=CC(=CC1=C)C1=CC(N)=NS1 | C=C1C=C(c2cc(N)ns2)C=C1C | false | CC1CCC(C2CC(C)C(C)C2)C1 | C=C1C=CC(c2ccns2)=C1 | 190.271 | 57.4004 | 2.6248 | 3 | 1 | 23 | 38.91 |
OC1=C(Cl)C(Cl)=CN1C1=NC=NC1 | Oc1c(Cl)c(Cl)cn1C1=NC=NC1 | false | CC1CC(C2CCCC2)C(C)C1C | C1=NCC(n2cccc2)=N1 | 218.043 | 52.3088 | 1.789 | 4 | 1 | 18 | 49.88 |
CCCS(=O)(=O)C(OC)C=CC=O | CCCS(=O)(=O)C(C=CC=O)OC | false | CCCCC(CC)C(C)(C)CCC | 206.263 | 50.0788 | 0.5388 | 4 | 0 | 27 | 60.44 | |
O=C1SNC2=C1C1CCNC1=NO2 | O=c1s[nH]c2c1C1CCNC1=NO2 | false | CC1CCC2CCC3CCCC3C12 | O=c1s[nH]c2c1C1CCNC1=NO2 | 197.219 | 48.3634 | 0.2192 | 5 | 2 | 20 | 66.48 |
NC(=O)C1=CSC(COC=NO)=C1 | NC(=O)c1csc(COC=NO)c1 | false | CCCCCC1CCC(C(C)C)C1 | c1ccsc1 | 200.219 | 47.9044 | 0.7811 | 5 | 2 | 21 | 84.91 |
CC1=C(SC=C1CCCN)C1CC1 | Cc1c(CCCN)csc1C1CC1 | false | CCCCC1CCC(C2CC2)C1C | c1csc(C2CC2)c1 | 195.331 | 58.4064 | 2.82522 | 2 | 1 | 30 | 26.02 |
CC1NC(=S)NC23C(O)C2OC=C13 | CC1NC(=S)NC23C1=COC2C3O | false | CC1CC(C)C2CCC3C(C)C23C1 | S=C1NCC2=COC3CC23N1 | 198.247 | 50.0252 | -0.7514 | 3 | 3 | 23 | 53.52 |
CC1=C(CCNC1=O)C1=NSC=C1 | CC1=C(c2ccsn2)CCNC1=O | false | CC1CCCC(C2CCCC2)C1C | O=C1C=C(c2ccsn2)CCN1 | 194.259 | 52.3347 | 1.4365 | 3 | 1 | 23 | 41.99 |
CC(C)(NC(=S)NO)C(C=C)=NN | C=CC(=NN)C(C)(C)NC(=S)NO | false | CCC(C)CC(C)(C)C(CC)CC | 202.283 | 56.5543 | 0.119 | 4 | 4 | 27 | 82.67 | |
CC(C(C=O)C#N)S(=O)(=O)C(C)=O | CC(=O)S(=O)(=O)C(C)C(C#N)C=O | false | CCC(CC)C(C)C(C)(C)C(C)C | 203.219 | 44.2298 | -0.32512 | 5 | 0 | 22 | 92.07 | |
NC1=NOC(CO)CS(=O)(=O)C1=C | C=C1C(N)=NOC(CO)CS1(=O)=O | false | CCC1CCC(C)C(C)C(C)(C)C1 | C=C1C=NOCCS1(=O)=O | 206.223 | 46.508 | -1.4218 | 6 | 2 | 23 | 101.98 |
CNN1C=C(CC#N)CCS1(=O)=O | CNN1C=C(CC#N)CCS1(=O)=O | true | CCCC1CCC(C)(C)C(CC)C1 | O=S1(=O)CCC=CN1 | 201.251 | 47.6155 | -0.04612 | 4 | 1 | 24 | 73.2 |
CCC1CC(=O)N(CS1(=O)=O)C=N | CCC1CC(=O)N(C=N)CS1(=O)=O | false | CCC1CC(C)(C)C(CC)CC1C | O=C1CCS(=O)(=O)CN1 | 204.251 | 48.1125 | -0.02333 | 4 | 1 | 25 | 78.3 |
CC(N)C(N)C1=CSC(CC#C)=N1 | C#CCc1nc(C(N)C(C)N)cs1 | false | CCCC1CCC(C(C)C(C)C)C1 | c1cscn1 | 195.291 | 55.2288 | 0.6658 | 4 | 2 | 26 | 64.93 |
COC1CC2OS(=O)(=O)C=C2C1O | COC1CC2OS(=O)(=O)C=C2C1O | true | CCC1CC2CC(C)(C)CC2C1C | O=S1(=O)C=C2CCCC2O1 | 206.219 | 43.2966 | -0.6215 | 5 | 1 | 23 | 72.83 |
CC(OS(C)(=O)=O)C1COC1(C)C | CC(OS(C)(=O)=O)C1COC1(C)C | true | CC(CC(C)(C)C)C1CCC1(C)C | C1COC1 | 208.279 | 48.9118 | 0.7761 | 4 | 0 | 29 | 52.6 |
CC12C(CC(=O)S1(=O)=O)NCC2=O | CC12C(=O)CNC1CC(=O)S2(=O)=O | false | CC1CC2CCC(C)C2(C)C1(C)C | O=C1CNC2CC(=O)S(=O)(=O)C12 | 203.219 | 43.7465 | -1.3689 | 5 | 1 | 22 | 80.31 |
CCC(=O)C1=CN=C2SC=CN2O1 | CCC(=O)C1=CN=C2SC=CN2O1 | true | CCC(C)C1CCC2CCCC2C1 | C1=CON2C=CSC2=N1 | 196.231 | 50.471 | 1.6281 | 5 | 0 | 21 | 41.9 |
CN1C2CC3=C(C=CN3C(N)=S)C12 | CN1C2Cc3c(ccn3C(N)=S)C21 | false | CC(C)C1CCC2C1CC1C(C)C12 | c1cc2c([nH]1)CC1NC21 | 193.275 | 54.6114 | 0.491 | 3 | 1 | 24 | 33.96 |
CC#CC1(C)C(=O)C(C)=CS1(=O)=O | CC#CC1(C)C(=O)C(C)=CS1(=O)=O | true | CCCC1(C)C(C)C(C)CC1(C)C | O=C1C=CS(=O)(=O)C1 | 198.243 | 49.5388 | 0.6697 | 3 | 0 | 23 | 51.21 |
CN1OCCCC(N)(C=C)S1(=O)=O | C=CC1(N)CCCON(C)S1(=O)=O | false | CCC1(C)CCCCC(C)C1(C)C | O=S1(=O)CCCCON1 | 206.267 | 48.9842 | -0.1856 | 4 | 1 | 27 | 72.63 |
ON1CCC(=O)CCCCNC1=S | O=C1CCCCNC(=S)N(O)CC1 | false | CC1CCCCCC(C)C(C)CC1 | O=C1CCCCNC(=S)NCC1 | 202.279 | 52.5682 | 0.6952 | 3 | 2 | 27 | 52.57 |
CCCOC1(C)C(C)S(=O)(=O)C1C | CCCOC1(C)C(C)S(=O)(=O)C1C | true | CCCCC1(C)C(C)C(C)(C)C1C | O=S1(=O)CCC1 | 206.307 | 52.4918 | 1.3771 | 3 | 0 | 31 | 43.37 |
CC(C)OCOC1=NC(C)=C(C)S1 | Cc1nc(OCOC(C)C)sc1C | false | CC(C)CCCC1CC(C)C(C)C1 | c1cscn1 | 201.291 | 53.304 | 2.52124 | 4 | 0 | 28 | 31.35 |
CNC1=NC=CC(CO)=C(Cl)C1=O | CNc1nccc(CO)c(Cl)c1=O | false | CCC1CCCC(CC)C(C)C1C | O=c1ccccnc1 | 200.625 | 50.9865 | 0.6292 | 4 | 2 | 22 | 62.22 |
CC1=C(Cl)C=NC2=C1OC1CN2C1 | Cc1c(Cl)cnc2c1OC1CN2C1 | false | CC1CCC2C3CC(C3)CC2C1C | c1cnc2c(c1)OC1CN2C1 | 196.637 | 50.613 | 1.62442 | 3 | 0 | 22 | 25.36 |
CC(N)CC1=C(N)N=C(CC#C)S1 | C#CCc1nc(N)c(CC(C)N)s1 | false | CCCC1CC(C)C(CC(C)C)C1 | c1cscn1 | 195.291 | 56.4168 | 0.7907 | 4 | 2 | 26 | 64.93 |
CC(=C)S(=O)(=O)C#CC(=N)N=CN | C=C(C)S(=O)(=O)C#CC(=N)N=CN | false | CCCC(C)CCC(C)(C)C(C)C | 199.235 | 51.9159 | -0.14003 | 3 | 2 | 22 | 96.37 | |
CC(C=O)C1=CN=CC(=O)S1(=O)=O | CC(C=O)C1=CN=CC(=O)S1(=O)=O | true | CCC(C)C1CCCC(C)C1(C)C | O=C1C=NC=CS1(=O)=O | 201.203 | 45.7298 | -0.3114 | 5 | 0 | 20 | 80.64 |
CC1ON=C2N(SN=C2C)C(=C)O1 | C=C1OC(C)ON=C2C(C)=NSN12 | false | CC1CCC2C(C)CCC2C(C)C1 | C=C1OCON=C2C=NSN12 | 199.235 | 50.746 | 1.5036 | 6 | 0 | 22 | 46.42 |
OCC1=NCC=CC2N1CS2(=O)=O | O=S1(=O)CN2C(CO)=NCC=CC21 | false | CCC1CCCCC2C1CC2(C)C | O=S1(=O)CN2C=NCC=CC21 | 202.235 | 47.9416 | -1.039 | 5 | 1 | 23 | 69.97 |
NC1C=COCC=CC2=NC1=NS2 | NC1C=COCC=Cc2nc1ns2 | false | CC1CCCCCCC2CCC1C2 | C1=Cc2nc(ns2)CC=COC1 | 195.247 | 50.9634 | 1.095 | 5 | 1 | 22 | 61.03 |
CC(C1CNS(=O)(=O)NO1)N(C)C | CC(C1CNS(=O)(=O)NO1)N(C)C | true | CC(C)C(C)C1CCC(C)(C)CC1 | O=S1(=O)NCCON1 | 209.271 | 48.0802 | -1.3257 | 4 | 2 | 28 | 70.67 |
ClC1=CON(C(=C)C#C)C1=NC=N | C#CC(=C)n1occ(Cl)c1=NC=N | false | CCCC1C(C)CCC1C(C)CC | N=c1cco[nH]1 | 195.609 | 50.2177 | 1.34617 | 3 | 1 | 19 | 54.28 |
CCCON1C(C)CC(C)S1(=O)=O | CCCON1C(C)CC(C)S1(=O)=O | true | CCCCC1C(C)CC(C)C1(C)C | O=S1(=O)CCCN1 | 207.295 | 50.5428 | 1.1405 | 3 | 0 | 30 | 46.61 |
NC1=CC(N)=C(Cl)C(=O)N1CCO | Nc1cc(N)n(CCO)c(=O)c1Cl | false | CCCC1C(C)CC(C)C(C)C1C | O=c1cccc[nH]1 | 203.629 | 51.6226 | -0.3416 | 5 | 3 | 23 | 94.27 |
CC(CC(=O)C1=NSN=C1)=CC=C | C=CC=C(C)CC(=O)c1cnsn1 | false | CCCC(C)CC(C)C1CCCC1 | c1cnsn1 | 194.259 | 52.8105 | 2.2432 | 4 | 0 | 23 | 42.85 |
CCN1N=CC2C1C1=C(O)SC=C21 | CCN1N=CC2c3csc(O)c3C21 | false | CCC1CCC2C3CCC(C)C3C12 | C1=NNC2c3cscc3C12 | 194.259 | 52.3378 | 1.9133 | 4 | 1 | 23 | 35.83 |
CCC1=CSC(=N1)C(=C)CCOC | C=C(CCOC)c1nc(CC)cs1 | false | CCCCC(C)C1CCC(CC)C1 | c1cscn1 | 197.303 | 57.019 | 2.7552 | 3 | 0 | 28 | 22.12 |
CC#CC(C)C(C)N1SC(=O)N=N1 | CC#CC(C)C(C)n1nnc(=O)s1 | false | CCCC(C)C(C)C1CCC(C)C1 | O=c1nn[nH]s1 | 197.263 | 51.494 | 0.9202 | 5 | 0 | 24 | 47.78 |
CC=C1CON(C)C(=S)N1NC=N | CC=C1CON(C)C(=S)N1NC=N | true | CCCC1C(CC)CCC(C)C1C | C=C1CONC(=S)N1 | 200.267 | 53.8284 | 0.46577 | 3 | 2 | 25 | 51.59 |
CNC12CC1OS(=O)(=O)N1C(C)C21 | CNC12CC1OS(=O)(=O)N1C(C)C12 | false | CCC12CC1CC(C)(C)C1C(C)C12 | O=S1(=O)OC2CC2C2CN21 | 204.251 | 45.2895 | -0.9354 | 4 | 1 | 25 | 58.41 |
CC(C)(C)C(CO)C#CS(C)(=O)=O | CC(C)(C)C(C#CS(C)(=O)=O)CO | false | CCC(CCC(C)(C)C)C(C)(C)C | 204.291 | 52.6506 | 0.6465 | 3 | 1 | 29 | 54.37 | |
OCC12CC(O)(C(=C)O1)S(=O)(=O)C2 | C=C1OC2(CO)CC1(O)S(=O)(=O)C2 | false | CCC12CC(C)C(C)(C1)C(C)(C)C2 | C=C1OC2CC1S(=O)(=O)C2 | 206.219 | 43.3954 | -1.2315 | 5 | 2 | 23 | 83.83 |
CS(=O)(=O)N1CC1C(CN)C(N)=O | CS(=O)(=O)N1CC1C(CN)C(N)=O | true | CCC(C(C)C)C1CC1C(C)(C)C | C1CN1 | 207.255 | 47.0766 | -2.3096 | 4 | 2 | 26 | 106.26 |
O=C1SNC2=C1CC1CC1OC=C2 | O=c1s[nH]c2c1CC1CC1OC=C2 | false | CC1CCC2CCCC3CC3CC12 | O=c1s[nH]c2c1CC1CC1OC=C2 | 195.243 | 50.6577 | 1.3683 | 3 | 1 | 22 | 42.09 |
CC(O)C(O)(CO)C1=CSC(C)=N1 | Cc1nc(C(O)(CO)C(C)O)cs1 | false | CCC(C)(C(C)C)C1CCC(C)C1 | c1cscn1 | 203.263 | 49.5144 | 0.01222 | 5 | 3 | 26 | 73.58 |
CC1CC(O)C2CN2C(=S)N(O)C1 | CC1CC(O)C2CN2C(=S)N(O)C1 | true | CC1CC(C)C(C)C2CC2C(C)C1 | S=C1NCCCCC2CN12 | 202.279 | 51.3723 | 0.0474 | 3 | 2 | 27 | 46.71 |
NC(=S)NC1=CC2=CC=CC2C=C1 | NC(=S)NC1=CC2=CC=CC2C=C1 | true | CC(C)CC1CCC2CCCC2C1 | C1=CC2=CC=CC2C=C1 | 190.271 | 57.8571 | 1.3857 | 1 | 2 | 23 | 38.05 |
NCCC1=COS(=O)(=O)CC(=C)C1 | C=C1CC(CCN)=COS(=O)(=O)C1 | false | CCCC1CCC(C)(C)CC(C)C1 | C=C1CC=COS(=O)(=O)C1 | 203.263 | 50.3832 | 0.5254 | 4 | 1 | 26 | 69.39 |
CC(C=O)C=NN=CS(=O)(=O)C=O | CC(C=O)C=NN=CS(=O)(=O)C=O | true | CCC(C)CCCCC(C)(C)CC | 204.207 | 47.8823 | -0.5595 | 6 | 0 | 21 | 93 | |
CNC12CCC(O)C1CS(=O)(=O)C2 | CNC12CCC(O)C1CS(=O)(=O)C2 | true | CCC12CCC(C)C1CC(C)(C)C2 | O=S1(=O)CC2CCCC2C1 | 205.279 | 49.1753 | -0.8561 | 4 | 2 | 28 | 66.4 |
CC1=C(C)C=C(CCN(O)C=O)S1 | Cc1cc(CCN(O)C=O)sc1C | false | CCC(C)CCC1CC(C)C(C)C1 | c1ccsc1 | 199.275 | 52.0535 | 1.75504 | 3 | 1 | 26 | 40.54 |
O=C1SC(CCC#N)=C2CCCN12 | N#CCCc1sc(=O)n2c1CCC2 | false | CCCCC1CC(C)C2CCCC12 | O=c1scc2n1CCC2 | 194.259 | 50.834 | 1.31218 | 4 | 0 | 23 | 45.79 |
CCC1C(C)C2=C(C=C)C(=O)SN12 | C=Cc1c2n(sc1=O)C(CC)C2C | false | CCC1C(C)C2C(CC)C(C)CC12 | O=c1cc2n(s1)CC2 | 195.287 | 56.413 | 2.621 | 3 | 0 | 26 | 22 |
N#CC12CC(C1)C1=C(CN2)C=NS1 | N#CC12CC(C1)c1sncc1CN2 | false | CCC12CCC3CCCC3C(C1)C2 | c1nsc2c1CNC1CC2C1 | 191.259 | 49.2727 | 1.38608 | 4 | 1 | 22 | 48.71 |
O=C1CCC2(CC3OC2S3(=O)=O)O1 | O=C1CCC2(CC3OC2S3(=O)=O)O1 | true | CC1CCC2(C1)CC1CC2C1(C)C | O=C1CCC2(CC3OC2S3(=O)=O)O1 | 204.203 | 40.2548 | -0.4369 | 5 | 0 | 21 | 69.67 |
CC1(C)CNCC2=C1CS(=O)(=O)O2 | CC1(C)CNCC2=C1CS(=O)(=O)O2 | true | CC1(C)CC2CCCC(C)(C)C2C1 | O=S1(=O)CC2=C(CNCC2)O1 | 203.263 | 48.5485 | 0.2299 | 4 | 1 | 26 | 55.4 |
CC1(CC=O)CCC(CO)S1(=O)=O | CC1(CC=O)CCC(CO)S1(=O)=O | true | CCCC1(C)CCC(CC)C1(C)C | O=S1(=O)CCCC1 | 206.263 | 48.1136 | -0.0964 | 4 | 1 | 27 | 71.44 |
CS(=O)(=O)C1C=NNC(=N)NC1=C | C=C1NC(=N)NN=CC1S(C)(=O)=O | false | CC1CCCC(C(C)(C)C)C(C)C1 | C=C1CC=NNC(=N)N1 | 202.239 | 50.2619 | -0.97333 | 4 | 3 | 23 | 94.41 |
CC(CS(=O)(=O)CO)NN=CC#C | C#CC=NNC(C)CS(=O)(=O)CO | false | CCCCCC(C)CC(C)(C)CC | 204.251 | 50.7953 | -1.0519 | 5 | 2 | 25 | 78.76 |
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