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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CS(=O)(=O)OCC(O)C2CC12 | CN1CS(=O)(=O)OCC(O)C2CC21 | false | CC1CCC(C)(C)CC(C)C2CC12 | O=S1(=O)CNC2CC2CCO1 | 207.251 | 45.4036 | -1.0149 | 5 | 1 | 26 | 66.84 |
CCS(=O)(=O)C1CC=NNC2CC12 | CCS(=O)(=O)C1CC=NNC2CC21 | false | CCC(C)(C)C1CCCCC2CC21 | C1=NNC2CC2CC1 | 202.279 | 51.3885 | 0.1573 | 4 | 1 | 27 | 58.53 |
O=S(=O)(NNC1CNC1)OCC#N | N#CCOS(=O)(=O)NNC1CNC1 | false | CCCCC(C)(C)CCC1CCC1 | C1CNC1 | 206.227 | 43.4139 | -2.16262 | 6 | 3 | 23 | 103.25 |
COC(CCN)CC1=CSC(=O)O1 | COC(CCN)Cc1csc(=O)o1 | false | CCCC(CC)CC1CCC(C)C1 | O=c1occs1 | 203.263 | 51.0274 | 0.6076 | 5 | 1 | 26 | 65.46 |
NS(=O)(=O)C1=CN=CN2CCC2C1 | NS(=O)(=O)C1=CN=CN2CCC2C1 | true | CC(C)(C)C1CCCC2CCC2C1 | C1=CN=CN2CCC2C1 | 201.251 | 49.4102 | -0.3774 | 4 | 1 | 24 | 75.76 |
CS(=O)(=O)C12CC(=O)OC=CC1N2 | CS(=O)(=O)C12CC(=O)OC=CC1N2 | true | CC1CCCC2CC2(C(C)(C)C)C1 | O=C1CC2NC2C=CO1 | 203.219 | 44.3475 | -0.8403 | 5 | 1 | 22 | 82.38 |
NC(=S)NC1(CON=C1C=O)C=C | C=CC1(NC(N)=S)CON=C1C=O | false | CCC1CCCC1(CC)CC(C)C | C1=NOCC1 | 199.235 | 52.3001 | -0.6705 | 4 | 2 | 22 | 76.71 |
CC(C=NO)C(O)C(=C)NC(N)=S | C=C(NC(N)=S)C(O)C(C)C=NO | false | CCCC(C)C(C)C(C)CC(C)C | 203.267 | 54.5104 | -0.2097 | 4 | 4 | 26 | 90.87 | |
ON1C(=O)CN(CC#CC#C)C1=S | C#CC#CCN1CC(=O)N(O)C1=S | false | CCCCCC1CC(C)C(C)C1C | O=C1CNC(=S)N1 | 194.215 | 49.4125 | -0.5587 | 3 | 1 | 19 | 43.78 |
CC1CC2(CO2)S(=O)(=O)C(O)C1C | CC1CC2(CO2)S(=O)(=O)C(O)C1C | true | CC1CC2(CC2)C(C)(C)C(C)C1C | O=S1(=O)CCCCC12CO2 | 206.263 | 46.5546 | 0.122 | 4 | 1 | 27 | 66.9 |
CC1C(O)C1(N(N)C(N)=S)C(C)=C | C=C(C)C1(N(N)C(N)=S)C(C)C1O | false | CC(C)C(C)C1(C(C)C)C(C)C1C | C1CC1 | 201.295 | 55.5276 | -0.2688 | 3 | 3 | 28 | 75.51 |
CCC1C(CS1(=O)=O)C(=O)C1CC1 | CCC1C(C(=O)C2CC2)CS1(=O)=O | false | CCC1C(C(C)C2CC2)CC1(C)C | O=C(C1CC1)C1CS(=O)(=O)C1 | 202.275 | 49.0868 | 0.7887 | 3 | 0 | 27 | 51.21 |
CCC(=O)N1SC(C)=C(C#N)C1=N | CCC(=O)n1sc(C)c(C#N)c1=N | false | CCC(C)C1CC(C)C(CC)C1C | N=c1ccs[nH]1 | 195.247 | 48.5332 | 1.25937 | 5 | 1 | 22 | 69.64 |
OCC1=C(CO)C2=C(SN=C2)C1=C | C=C1C(CO)=C(CO)c2cnsc21 | false | CCC1C(C)C2CCCC2C1CC | C=C1C=Cc2cnsc21 | 195.243 | 52.2396 | 0.9081 | 4 | 2 | 22 | 53.35 |
CN1N=C(C)N(C)C(=C)CNC1=S | C=C1CNC(=S)N(C)N=C(C)N1C | false | CC1CCC(C)C(C)C(C)CC1C | C=C1CNC(=S)NN=CN1 | 198.295 | 58.3757 | 0.5852 | 3 | 1 | 27 | 30.87 |
O=C1OC2C3CC(OCC12)S3(=O)=O | O=C1OC2C1COC1CC2S1(=O)=O | false | CC1CC2C1CCC1CC2C1(C)C | O=C1OC2C1COC1CC2S1(=O)=O | 204.203 | 40.4348 | -0.9286 | 5 | 0 | 21 | 69.67 |
NCCCNC1=NOC2=C1C=NS2 | NCCCNc1noc2sncc12 | false | CCCCCC1CCC2CCCC12 | c1noc2sncc12 | 198.251 | 51.8421 | 1.045 | 6 | 2 | 23 | 76.97 |
CCC(C1CCO1)N(C)C(=S)NC | CCC(C1CCO1)N(C)C(=S)NC | true | CCC(C)C(C)C(CC)C1CCC1 | C1COC1 | 202.323 | 57.8567 | 0.99 | 2 | 1 | 31 | 24.5 |
CC1(C2NCCCC12N)S(N)(=O)=O | CC1(S(N)(=O)=O)C2NCCCC21N | false | CC(C)(C)C1(C)C2CCCCC21C | C1CNC2CC2C1 | 205.283 | 49.4553 | -1.5033 | 4 | 3 | 28 | 98.21 |
CCC1=C(C)C=C(S1)C(O)=CNO | CCc1sc(C(O)=CNO)cc1C | false | CCCC(C)C1CC(C)C(CC)C1 | c1ccsc1 | 199.275 | 53.962 | 2.45412 | 4 | 3 | 26 | 52.49 |
CC1=CCC(=CCS(C)(=O)=O)C1O | CC1=CCC(=CCS(C)(=O)=O)C1O | true | CC1CCC(CCC(C)(C)C)C1C | C=C1CC=CC1 | 202.275 | 52.1746 | 0.6683 | 3 | 1 | 27 | 54.37 |
NC12C=CC3C1S(=O)(=O)NCC23O | NC12C=CC3C1S(=O)(=O)NCC32O | false | CC1(C)CCC2(C)C3CCC2(C)C31 | O=S1(=O)NCC2C3C=CC2C31 | 202.235 | 45.2087 | -2.0838 | 4 | 3 | 23 | 92.42 |
CCC=C1C=NC(=N)C(=C)S1(=O)=O | C=C1C(=N)N=CC(=CCC)S1(=O)=O | false | CCCC1CCC(C)C(C)C1(C)C | C=C1C=NC(=N)C(=C)S1(=O)=O | 198.247 | 52.6525 | 1.27047 | 3 | 1 | 23 | 70.35 |
CC1NC(=S)N2C1=NC=C2C(C)=C | C=C(C)c1cnc2n1C(=S)NC2C | false | CC(C)C1CCC2C(C)CC(C)C12 | S=C1NCc2nccn21 | 193.275 | 56.4817 | 1.7134 | 3 | 1 | 24 | 29.85 |
CC(=C)S(=O)(=O)N1OC(=O)C(N)=C1 | C=C(C)S(=O)(=O)n1cc(N)c(=O)o1 | false | CC1CC(C(C)(C)C(C)C)CC1C | O=c1cc[nH]o1 | 204.207 | 46.5122 | -0.265 | 6 | 1 | 21 | 95.3 |
CNC(CCOC)C(C)S(C)(=O)=O | CNC(CCOC)C(C)S(C)(=O)=O | true | CCCCC(CC)C(C)C(C)(C)C | 209.311 | 53.6465 | 0.044 | 4 | 1 | 32 | 55.4 | |
CC1C(N)C2COS(=O)(=O)C=NN12 | CC1C(N)C2COS(=O)(=O)C=NN12 | true | CC1C(C)C2CCC(C)(C)CCC12 | O=S1(=O)C=NN2CCC2CO1 | 205.239 | 46.4282 | -1.3103 | 6 | 1 | 24 | 84.99 |
CC(C=NOC(C)=O)C1=CN=NS1 | CC(=O)ON=CC(C)c1cnns1 | false | CC(C)CCCC(C)C1CCCC1 | c1csnn1 | 199.235 | 48.582 | 1.1905 | 6 | 0 | 22 | 64.44 |
NC1=NC2C(C#N)C2(O)CS1(=O)=O | N#CC1C2N=C(N)S(=O)(=O)CC12O | false | CCC1C2CC(C)C(C)(C)CC12C | O=S1(=O)C=NC2CC2C1 | 201.207 | 43.25 | -2.01742 | 6 | 2 | 20 | 116.54 |
CC1(C)CC(NN=C)(C=C)S1(=O)=O | C=CC1(NN=C)CC(C)(C)S1(=O)=O | false | CCCC1(CC)CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 202.279 | 53.2285 | 0.671 | 4 | 1 | 27 | 58.53 |
CC1=CN2CCOCC=NN=C2S1 | CC1=CN2CCOCC=NN=C2S1 | true | CC1CC2CCCCCCCC2C1 | C1=CN2CCOCC=NN=C2S1 | 197.263 | 54.8 | 1.2685 | 5 | 0 | 24 | 37.19 |
CC(=CNC1=NSC(O)=C1N)C#N | CC(C#N)=CNc1nsc(O)c1N | false | CCC(C)CCC1CCC(C)C1C | c1cnsc1 | 196.235 | 51.1839 | 1.27018 | 6 | 3 | 21 | 94.96 |
NN=C1SN=C2C=COC3CC3N12 | NN=c1snc2n1C1CC1OC=C2 | false | CCC1CCC2CCCC3CC3C12 | N=c1snc2n1C1CC1OC=C2 | 196.235 | 47.4154 | 0.0333 | 6 | 1 | 21 | 65.43 |
CS(=O)(=O)C(=O)CN1CCON=C1 | CS(=O)(=O)C(=O)CN1C=NOCC1 | false | CC(CC1CCCCC1)C(C)(C)C | C1=NOCCN1 | 206.223 | 45.8678 | -1.1669 | 6 | 0 | 23 | 76.04 |
ON=C1C=CC2OC1S(=O)(=O)C2=C | C=C1C2C=CC(=NO)C(O2)S1(=O)=O | false | CCC1CCC2CC1C(C)(C)C2C | C=C1C2C=CC(=N)C(O2)S1(=O)=O | 201.203 | 45.0823 | 0.0398 | 5 | 1 | 20 | 75.96 |
CC1=C(C=NS1(=O)=O)C(N)C1CO1 | CC1=C(C(N)C2CO2)C=NS1(=O)=O | false | CC(C1CC1)C1CCC(C)(C)C1C | O=S1(=O)C=C(CC2CO2)C=N1 | 202.235 | 47.8272 | -0.5993 | 4 | 1 | 23 | 85.05 |
CC1=NNC(=N)COC2=CSC=C12 | CC1=NNC(=N)COc2cscc21 | false | CC1CCC(C)C2CCCC2CC1 | N=C1COc2cscc2C=NN1 | 195.247 | 52.8874 | 1.43137 | 4 | 2 | 22 | 57.47 |
CN1NC2(CC2)C(=O)C2CN2C1=S | CN1NC2(CC2)C(=O)C2CN2C1=S | true | CC1CC2(CC2)C(C)C2CC2C1C | O=C1C2CN2C(=S)NNC12CC2 | 197.263 | 50.9627 | -0.4928 | 3 | 1 | 24 | 35.35 |
O=C1NS(=O)(=O)C(C2CN2)C2OC12 | O=C1NS(=O)(=O)C(C2CN2)C2OC12 | true | CC1CC(C)(C)C(C2CC2)C2CC12 | O=C1NS(=O)(=O)C(C2CN2)C2OC12 | 204.207 | 41.3022 | -2.4462 | 5 | 2 | 21 | 97.71 |
OC1=CC=C2CCNN=C2C=C1Cl | OC1=CC=C2CCNN=C2C=C1Cl | true | CC1CCC2CCCCC2CC1C | C1=CC=C2CCNN=C2C=C1 | 196.637 | 52.7855 | 1.8403 | 3 | 2 | 22 | 44.62 |
CC1C2ON3C=NSC3=NC2C1=O | CC1C(=O)C2N=C3SN=CN3OC12 | false | CC1C(C)C2CC3CCCC3CC12 | O=C1CC2ON3C=NSC3=NC12 | 197.219 | 48.189 | 0.2357 | 6 | 0 | 20 | 54.26 |
ON1C2CC(NC1=S)C(=O)OC2=C | C=C1OC(=O)C2CC1N(O)C(=S)N2 | false | CC1CC(C)C2CC1CC(C)C2C | C=C1OC(=O)C2CC1NC(=S)N2 | 200.219 | 46.7842 | -0.2365 | 4 | 2 | 21 | 61.8 |
CC1OC11CC(OS1(=O)=O)C(C)=O | CC(=O)C1CC2(OC2C)S(=O)(=O)O1 | false | CC(C)C1CC(C)(C)C2(C1)CC2C | O=S1(=O)OCCC12CO2 | 206.219 | 42.3688 | -0.1909 | 5 | 0 | 23 | 72.97 |
C=CC1=COC=CC2=CSC(C1)=C2 | C=CC1=COC=Cc2csc(c2)C1 | false | CCC1CCCCC2CCC(C1)C2 | C1=COC=Cc2csc(c2)C1 | 190.267 | 56.422 | 3.3614 | 2 | 0 | 23 | 9.23 |
CC1(C2CCCC12O)C1=CN=NS1 | CC1(c2cnns2)C2CCCC21O | false | CC12CCCC1C2(C)C1CCCC1 | c1nnsc1C1C2CCCC21 | 196.275 | 49.5518 | 1.3406 | 4 | 1 | 25 | 46.01 |
CN(CCC(N)=O)C1=C(C)N=CS1 | Cc1ncsc1N(C)CCC(N)=O | false | CC(C)CCC(C)C1CCCC1C | c1cscn1 | 199.279 | 53.9324 | 0.76312 | 4 | 1 | 26 | 59.22 |
CC1C=NN2C(C)S(=O)(=O)NN=C12 | CC1C=NN2C1=NNS(=O)(=O)C2C | false | CC1CCC2C1CCC(C)(C)C2C | O=S1(=O)CN2N=CCC2=NN1 | 202.239 | 48.4475 | -0.4836 | 5 | 1 | 23 | 74.13 |
CC1COC2(C1)C(C)CNS2(=O)=O | CC1COC2(C1)C(C)CNS2(=O)=O | true | CC1CCC2(C1)C(C)CCC2(C)C | O=S1(=O)NCCC12CCCO2 | 205.279 | 48.5505 | 0.3082 | 3 | 1 | 28 | 55.4 |
CCS(=O)(=O)C1NC(=O)C1C(C)O | CCS(=O)(=O)C1NC(=O)C1C(C)O | true | CCC(C)(C)C1CC(C)C1C(C)C | O=C1CCN1 | 207.251 | 46.5623 | -1.126 | 4 | 2 | 26 | 83.47 |
C#CC12CNC1C1=C(SN=N1)C=C2 | C#CC12C=Cc3snnc3C1NC2 | false | CCC12CCC3CCCC3C1CC2 | C1=CC2CNC2c2nnsc21 | 189.243 | 50.9527 | 0.8288 | 4 | 1 | 20 | 37.81 |
CCNC1=NN(C=C1Cl)C(C)C#N | CCNc1nn(C(C)C#N)cc1Cl | false | CCCC1CC(C(C)CC)CC1C | c1cn[nH]c1 | 198.657 | 51.7247 | 2.05288 | 4 | 1 | 24 | 53.64 |
CN=C1SC(CN)=C2SC(C)=NN12 | CN=c1sc(CN)c2sc(C)nn12 | false | CCC1CC(CC)C2CC(C)CC12 | N=c1scc2scnn12 | 214.319 | 55.0614 | 0.75492 | 6 | 1 | 23 | 55.68 |
CN(C)S(=O)(=O)C1=NNCC(O)C1 | CN(C)S(=O)(=O)C1=NNCC(O)C1 | true | CC1CCCC(C(C)(C)C(C)C)C1 | C1=NNCCC1 | 207.255 | 48.6683 | -1.4545 | 5 | 2 | 26 | 82 |
CC=C1CNC(=S)NCC1C(N)=N | CC=C1CNC(=S)NCC1C(=N)N | false | CCC1CCC(C)CCC1C(C)C | C=C1CCNC(=S)NC1 | 198.295 | 57.7645 | -0.03743 | 2 | 4 | 27 | 73.93 |
N=C1C2CC(C2)N1N=C1SC=NS1 | N=C1C2CC(C2)N1N=c1scns1 | false | CC1C2CC(C2)C1CC1CCCC1 | N=C1C2CC(C2)N1N=c1scns1 | 212.303 | 51.6317 | 1.09177 | 5 | 1 | 21 | 52.34 |
CONS(=O)(=O)C(C)CCC(C)=O | CONS(=O)(=O)C(C)CCC(C)=O | true | CCCC(C)(C)C(C)CCC(C)C | 209.267 | 48.4415 | 0.2249 | 4 | 1 | 28 | 72.47 | |
CN1OC(ONC1=S)C#CC1CO1 | CN1OC(C#CC2CO2)ONC1=S | false | CC1CCC(CCC2CC2)CC1C | S=C1NOC(C#CC2CO2)ON1 | 200.219 | 46.9707 | -0.6022 | 4 | 1 | 21 | 46.26 |
CNS(=O)(=O)NC1=NCCCOC1 | CNS(=O)(=O)NC1=NCCCOC1 | true | CCC(C)(C)CC1CCCCCC1 | C1=NCCCOC1 | 207.255 | 48.8532 | -1.141 | 4 | 2 | 26 | 79.79 |
OC=C1C2=C(SN=C2)C(=N)NC1=N | N=C1NC(=N)c2sncc2C1=CO | false | CCC1C(C)CC(C)C2CCCC12 | C=C1C(=N)NC(=N)c2sncc21 | 194.219 | 50.4109 | 0.94784 | 5 | 4 | 19 | 92.85 |
O=C1NSC(OC2CCCOC2)=N1 | O=c1nc(OC2CCCOC2)s[nH]1 | false | CC1CCC(CC2CCCCC2)C1 | O=c1nc(OC2CCCOC2)s[nH]1 | 202.235 | 47.2037 | 0.3892 | 5 | 1 | 23 | 64.21 |
CN1C2C11CCCC11NC1S2(=O)=O | CN1C2C13CCCC31NC1S2(=O)=O | false | CC1C2C(C)(C)C3CC34CCCC124 | O=S1(=O)C2NC23CCCC32NC21 | 200.263 | 46.7075 | -0.7229 | 4 | 1 | 25 | 59.09 |
C=C1C=CC=C2C=CC=C2S1(=O)=O | C=C1C=CC=C2C=CC=C2S1(=O)=O | true | CC1CCCC2CCCC2C1(C)C | C=C1C=CC=C2C=CC=C2S1(=O)=O | 192.239 | 52.5058 | 1.8648 | 2 | 0 | 21 | 34.14 |
CC1C=CC#CC(C)C2=CC1=CS2 | CC1C#CC=CC(C)c2csc1c2 | false | CC1CCCCC(C)C2CCC1C2 | C1#CCc2cc(cs2)CC=C1 | 188.295 | 58.065 | 3.5283 | 1 | 0 | 25 | 0 |
NCC1=C(SC=C1)C(N)C(O)C#C | C#CC(O)C(N)c1sccc1CN | false | CCC(C)C(C)C1CCCC1CC | c1ccsc1 | 196.275 | 53.9786 | 0.2007 | 4 | 3 | 25 | 72.27 |
CC1CC2(C1)CN(C=N)S(=O)(=O)C2 | CC1CC2(C1)CN(C=N)S(=O)(=O)C2 | true | CCC1CC2(CC(C)C2)CC1(C)C | O=S1(=O)CC2(CCC2)CN1 | 202.279 | 50.1075 | 0.65517 | 3 | 1 | 27 | 61.23 |
C=C1CCC=CC2=CSC(C#C)=C12 | C#Cc1scc2c1C(=C)CCC=C2 | false | CCC1CCC2CCCCC(C)C12 | C=C1CCC=Cc2cscc21 | 186.279 | 59.556 | 3.5496 | 1 | 0 | 23 | 0 |
CCOC1=CC2=C(S1)C=CC2=CO | CCOc1cc2c(s1)C=CC2=CO | false | CCCC1CC2CCC(CC)C2C1 | C=C1C=Cc2sccc21 | 194.255 | 55.1278 | 3.0725 | 3 | 1 | 23 | 29.46 |
NC1=CS(=O)(=O)C2C(C1)NC2C#N | N#CC1NC2CC(N)=CS(=O)(=O)C12 | false | CCC1CC2CC(C)CC(C)(C)C12 | O=S1(=O)C=CCC2NCC21 | 199.235 | 45.9199 | -1.16242 | 5 | 2 | 22 | 95.98 |
COCC1(C)CC2(CN2)CS1(=O)=O | COCC1(C)CC2(CN2)CS1(=O)=O | true | CCCC1(C)CC2(CC2)CC1(C)C | O=S1(=O)CCC2(CN2)C1 | 205.279 | 49.4185 | -0.448 | 4 | 1 | 28 | 65.31 |
CCC1NCC2N=C3SN=CN3C12 | CCC1NCC2N=C3SN=CN3C21 | false | CCC1CCC2CC3CCCC3C12 | C1=NSC2=NC3CNCC3N12 | 196.279 | 55.0147 | 0.4671 | 5 | 1 | 25 | 39.99 |
COC1=C(NC=O)S(=O)(=O)NCC1 | COC1=C(NC=O)S(=O)(=O)NCC1 | true | CCCC1C(CC)CCCC1(C)C | O=S1(=O)C=CCCN1 | 206.223 | 44.7742 | -1.129 | 4 | 2 | 23 | 84.5 |
CC12CC1(C)N=C1SC(=O)NN1N2 | CC12CC1(C)NN1NC(=O)SC1=N2 | false | CC1CC2CC3(C)CC3(C)CC2C1 | O=C1NN2NC3CC3N=C2S1 | 198.251 | 49.9594 | 0.4551 | 5 | 2 | 23 | 56.73 |
CC1=C(CC(CN)CO)C=C(N)S1 | Cc1sc(N)cc1CC(CN)CO | false | CCC(CC)CC1CC(C)CC1C | c1ccsc1 | 200.307 | 56.8026 | 0.74842 | 4 | 3 | 29 | 72.27 |
CC(=N)N1C2=C(SN=C2)N=CC1=O | CC(=N)n1c(=O)cnc2sncc21 | false | CC(C)C1C(C)CCC2CCCC21 | O=c1cnc2sncc2[nH]1 | 194.219 | 50.4737 | 0.69827 | 6 | 1 | 19 | 71.63 |
CC1=NSC(C=C2OCON=C2)=C1 | Cc1cc(C=C2C=NOCO2)sn1 | false | CC1CCC(CC2CCCCC2)C1 | C1=NOCOC1=Cc1ccns1 | 196.231 | 50.357 | 1.78252 | 5 | 0 | 21 | 43.71 |
CC(=C)OC1=CCN(N=C1)C(N)=S | C=C(C)OC1=CCN(C(N)=S)N=C1 | false | CC(C)CC1CCC(C(C)C)CC1 | C1=CCNN=C1 | 197.263 | 55.9654 | 0.9655 | 3 | 1 | 24 | 50.85 |
CC(N)=C1C=CCCN(N)S1(=O)=O | CC(N)=C1C=CCCN(N)S1(=O)=O | true | CC(C)C1CCCCC(C)C1(C)C | C=C1C=CCCNS1(=O)=O | 203.267 | 50.4576 | -0.358 | 4 | 2 | 26 | 89.42 |
ON=CC1=CC(=C)C2=C(C1)SN=C2 | C=C1C=C(C=NO)Cc2sncc21 | false | CCCC1CC(C)C2CCCC2C1 | C=C1C=CCc2sncc21 | 192.243 | 53.2135 | 2.0988 | 4 | 1 | 21 | 45.48 |
ClC1=C(SN=C1)C1(CON=C)CC1 | C=NOCC1(c2sncc2Cl)CC1 | false | CCCCC1(C2CCCC2C)CC1 | c1cc(C2CC2)sn1 | 216.693 | 53.537 | 2.4603 | 4 | 0 | 22 | 34.48 |
CS(=O)(=O)C1C=CC=C1C(O)C=C | C=CC(O)C1=CC=CC1S(C)(=O)=O | false | CCC(C)C1CCCC1C(C)(C)C | C1=CCC=C1 | 200.259 | 52.0586 | 0.4427 | 3 | 1 | 25 | 54.37 |
CC=C1CONS(=O)(=O)N1NC=O | CC=C1CONS(=O)(=O)N1NC=O | true | CCCC1C(CC)CCCC1(C)C | C=C1CONS(=O)(=O)N1 | 207.211 | 42.8032 | -1.3672 | 4 | 2 | 22 | 87.74 |
CNN1C(C(C)C)C(=O)ONC1=S | CNN1C(=S)NOC(=O)C1C(C)C | false | CCC1C(C)CCC(C)C1C(C)C | O=C1CNC(=S)NO1 | 203.267 | 51.3504 | -0.2063 | 4 | 2 | 26 | 53.6 |
CC1C(CS(=O)(=O)CCN1C)C=O | CC1C(C=O)CS(=O)(=O)CCN1C | false | CCC1CC(C)(C)CCC(C)C1C | O=S1(=O)CCCNCC1 | 205.279 | 50.2998 | -0.4498 | 4 | 0 | 28 | 54.45 |
C=C1CS(=O)(=O)NCC2=C1N=CO2 | C=C1CS(=O)(=O)NCc2ocnc21 | false | CC1CC(C)(C)CCC2CCCC12 | C=C1CS(=O)(=O)NCc2ocnc21 | 200.219 | 46.1635 | 0.1208 | 4 | 1 | 21 | 72.2 |
C=CC1=NCCS(=O)(=O)NC(=S)N1 | C=CC1=NCCS(=O)(=O)NC(=S)N1 | true | CCC1CCCC(C)(C)CC(C)C1 | O=S1(=O)CCN=CNC(=S)N1 | 219.291 | 55.1552 | -0.6216 | 4 | 2 | 22 | 70.56 |
CN1C2C3CC3C(C)(C12)S(C)(=O)=O | CN1C2C3CC3C(C)(S(C)(=O)=O)C21 | false | CC1C2C3CC3C(C)(C(C)(C)C)C12 | C1C2CC2C2NC12 | 201.291 | 50.1848 | 0.122 | 3 | 0 | 28 | 37.15 |
CN1C(=S)NCC(NC=O)C11CC1 | CN1C(=S)NCC(NC=O)C12CC2 | false | CCCC1CCC(C)C(C)C12CC2 | S=C1NCCC2(CC2)N1 | 199.279 | 53.3164 | -0.5465 | 2 | 2 | 26 | 44.37 |
CC12CC(NC1C1=NN=CS1)C=C2 | CC12C=CC(C1)NC2c1nncs1 | false | CC12CCC(CC1C1CCCC1)C2 | C1=CC2CC1NC2c1nncs1 | 193.275 | 51.4377 | 1.5172 | 4 | 1 | 24 | 37.81 |
CCN(OC(C)=NO)S(=O)(=O)NC | CCN(OC(C)=NO)S(=O)(=O)NC | true | CCC(C)CC(CC)C(C)(C)CC | 211.243 | 46.34 | -0.4883 | 5 | 2 | 26 | 91.23 | |
ONS(=O)(=O)OC(=N)N1CCCC1 | N=C(OS(=O)(=O)NO)N1CCCC1 | false | CCC(C)(C)CC(C)C1CCCC1 | C1CCNC1 | 209.227 | 43.4607 | -0.74283 | 5 | 3 | 24 | 102.72 |
CN(CC(C)=C)C(=O)NNC(N)=S | C=C(C)CN(C)C(=O)NNC(N)=S | false | CC(C)CCC(C)C(C)CC(C)C | 202.283 | 55.8968 | -0.0479 | 2 | 3 | 27 | 70.39 | |
C=CC=NNCC1CC2=NSC=C12 | C=CC=NNCC1Cc2nscc21 | false | CCCCCCC1CC2CCCC12 | c1snc2c1CC2 | 193.275 | 55.2507 | 1.5442 | 4 | 1 | 24 | 37.28 |
O=S1(=O)CON=CNCC=C1C#N | N#CC1=CCNC=NOCS1(=O)=O | false | CCC1CCCCCCCC1(C)C | O=S1(=O)C=CCNC=NOC1 | 201.207 | 45.0625 | -0.67072 | 6 | 1 | 20 | 91.55 |
CC(C)C12OC(C3CNC13)S2(=O)=O | CC(C)C12OC(C3CNC31)S2(=O)=O | false | CC(C)C12CC(C3CCC31)C2(C)C | O=S1(=O)C2OC1C1NCC12 | 203.263 | 46.6425 | -0.2886 | 4 | 1 | 26 | 55.4 |
CC#CC1C(=O)CN2C(=N)SN=C12 | CC#CC1C(=O)Cn2c1nsc2=N | false | CCCC1C(C)CC2C(C)CCC12 | N=c1snc2n1CC(=O)C2 | 193.231 | 47.1567 | 0.11367 | 5 | 1 | 20 | 58.74 |
N#CC1CCCC=CC2=CC=C1S2 | N#CC1CCCC=Cc2ccc1s2 | false | CCC1CCCCCC2CCC1C2 | C1=Cc2ccc(s2)CCCC1 | 189.283 | 55.558 | 3.55238 | 2 | 0 | 24 | 23.79 |
CC1C2CC3(N)C2C2=CSN=C2C13 | CC1C2CC3(N)C1c1nscc1C23 | false | CC1C2CC3(C)C1C1CCCC1C23 | c1snc2c1C1C3CC2C1C3 | 192.287 | 51.7854 | 1.691 | 3 | 1 | 25 | 38.91 |
CCOC1=C(SC=N1)C(O)C(C)=C | C=C(C)C(O)c1scnc1OCC | false | CCCC1CCCC1C(C)C(C)C | c1cscn1 | 199.275 | 53.0568 | 2.1513 | 4 | 1 | 26 | 42.35 |
CC(C)C1(CC1)C1=CSC(C)=C1O | Cc1scc(C2(C(C)C)CC2)c1O | false | CC1CCC(C2(C(C)C)CC2)C1C | c1cc(C2CC2)cs1 | 196.315 | 56.4708 | 3.44972 | 2 | 1 | 29 | 20.23 |
CCC1C2CCCC=CS(=O)(=O)C12 | CCC1C2CCCC=CS(=O)(=O)C12 | true | CCC1C2CCCCCC(C)(C)C12 | O=S1(=O)C=CCCCC2CC21 | 200.303 | 52.9698 | 2.1234 | 2 | 0 | 29 | 34.14 |
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