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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1C2CC1C(OC1=NSC=N1)=C2 | OC1C2C=C(Oc3ncsn3)C1C2 | false | CC1C2CC(CC3CCCC3)C1C2 | C1=C(Oc2ncsn2)C2CC1C2 | 196.231 | 46.2238 | 0.8114 | 5 | 1 | 21 | 55.24 |
CCC(=C)CCNC(=S)NN1CC1 | C=C(CC)CCNC(=S)NN1CC1 | false | CCC(C)CCCC(C)CC1CC1 | C1CN1 | 199.323 | 59.3574 | 1.0374 | 2 | 2 | 30 | 27.07 |
OCCC(O)C1NCC=CS1(=O)=O | O=S1(=O)C=CCNC1C(O)CCO | false | CCCC(C)C1CCCCC1(C)C | O=S1(=O)C=CCNC1 | 207.251 | 47.5601 | -1.4125 | 5 | 3 | 26 | 86.63 |
NS(=O)(=O)CC1=NOC(C=C)C1=C | C=CC1ON=C(CS(N)(=O)=O)C1=C | false | CCC1CCC(CC(C)(C)C)C1C | C=C1C=NOC1 | 202.235 | 49.6192 | -0.2281 | 4 | 1 | 23 | 81.75 |
CCC1(C)ON=CC1NS(C)(=O)=O | CCC1(C)ON=CC1NS(C)(=O)=O | true | CCC1(C)CCCC1CC(C)(C)C | C1=NOCC1 | 206.267 | 50.0405 | 0.0889 | 4 | 1 | 27 | 67.76 |
CNC(=S)NCC(NCCO)C#N | CNC(=S)NCC(C#N)NCCO | false | CCCCC(CC)CCC(C)CC | 202.283 | 54.1499 | -1.44562 | 4 | 4 | 27 | 80.11 | |
OCCC1C2N1C=NC1=C2C=CS1 | OCCC1C2c3ccsc3N=CN12 | false | CCCC1C2CCC3CCCC3C12 | C1=Nc2sccc2C2CN12 | 194.259 | 52.5418 | 1.5292 | 4 | 1 | 23 | 35.6 |
CC#CC1CC1C1=NC=NS1(=O)=O | CC#CC1CC1C1=NC=NS1(=O)=O | true | CCCC1CC1C1CCCC1(C)C | O=S1(=O)N=CN=C1C1CC1 | 196.231 | 49.8938 | 0.416 | 3 | 0 | 21 | 58.86 |
CNC1C(=C)S(=O)(=O)C2COC12C | C=C1C(NC)C2(C)OCC2S1(=O)=O | false | CCC1C(C)C(C)(C)C2CCC12C | C=C1CC2OCC2S1(=O)=O | 203.263 | 49.0525 | -0.326 | 4 | 1 | 26 | 55.4 |
CC1C(COC1(C)C)C1=NSN=N1 | CC1C(c2nnsn2)COC1(C)C | false | CC1C(C2CCCC2)CCC1(C)C | C1CC(c2nnsn2)CO1 | 199.279 | 49.64 | 1.4616 | 5 | 0 | 26 | 47.9 |
NC1=NC(C=C(Cl)C=N1)=NCC=C | C=CCN=c1cc(Cl)cnc(N)n1 | false | CCCCC1CC(C)CCC(C)C1 | N=c1cccncn1 | 196.641 | 52.0814 | 0.7989 | 4 | 1 | 22 | 64.16 |
NCC1=C(N2CC(O)C2)C(N)=NS1 | NCc1snc(N)c1N1CC(O)C1 | false | CCC1CCC(C)C1C1CC(C)C1 | c1nscc1N1CCC1 | 200.267 | 52.6376 | -0.6351 | 6 | 3 | 25 | 88.4 |
CN1NC(=S)NCC2=C(N)OC=C12 | CN1NC(=S)NCc2c1coc2N | false | CC1CCC2C(C)CCC2C(C)C1 | S=C1NCc2cocc2NN1 | 198.251 | 54.0968 | 0.1907 | 4 | 3 | 23 | 66.46 |
NC1=C(CO)OC(NCCO)=C1Cl | Nc1c(CO)oc(NCCO)c1Cl | false | CCCCC1CC(CC)C(C)C1C | c1ccoc1 | 206.629 | 49.6287 | 0.4117 | 5 | 4 | 24 | 91.65 |
CC1(CS(=O)(=O)C(CO)=C1)N1CC1 | CC1(N2CC2)C=C(CO)S(=O)(=O)C1 | false | CCC1CC(C)(C2CC2)CC1(C)C | O=S1(=O)C=CC(N2CC2)C1 | 203.263 | 48.9336 | -0.6347 | 4 | 1 | 26 | 57.38 |
C1C2CC(C1C=CC2)C1=NSN=C1 | C1=CC2CC(C1)CC2c1cnsn1 | false | C1CCC(C2CC3CCCC2C3)C1 | C1=CC2CC(C1)CC2c1cnsn1 | 192.287 | 52.621 | 2.6078 | 3 | 0 | 25 | 25.78 |
CC1CC(CN2NC(=O)C(Cl)=C2)N1 | CC1CC(Cn2cc(Cl)c(=O)[nH]2)N1 | false | CC1CC(CC2CC(C)C(C)C2)C1 | O=c1ccn(CC2CCN2)[nH]1 | 201.657 | 51.0654 | 0.5802 | 3 | 2 | 25 | 49.82 |
CNC1=NC2=C(SC=N2)C(O1)C=C | C=CC1OC(NC)=Nc2ncsc21 | false | CCC1CC(CC)C2CCCC2C1 | C1=Nc2ncsc2CO1 | 195.247 | 52.2917 | 1.6073 | 5 | 1 | 22 | 46.51 |
CNCC1(CC(CO)C1)S(N)(=O)=O | CNCC1(S(N)(=O)=O)CC(CO)C1 | false | CCCC1(C(C)(C)C)CC(CC)C1 | C1CCC1 | 208.283 | 49.5747 | -1.3646 | 4 | 3 | 29 | 92.42 |
CNN(C(=S)NC)C1=CNC=C1C | CNC(=S)N(NC)c1c[nH]cc1C | false | CCC(C)C(CC)C1CCCC1C | c1cc[nH]c1 | 198.295 | 58.7261 | 0.76822 | 2 | 3 | 27 | 43.09 |
O=CN1N=CC2CC1C=CS2(=O)=O | O=CN1N=CC2CC1C=CS2(=O)=O | true | CCC1CCC2CC1CCC2(C)C | O=S1(=O)C=CC2CC1C=NN2 | 200.219 | 46.6478 | -0.4864 | 4 | 0 | 21 | 66.81 |
CC=C1CCNCC11CS(=O)(=O)N1 | CC=C1CCNCC12CS(=O)(=O)N2 | false | CCC1CCCCC12CC(C)(C)C2 | C=C1CCNCC12CS(=O)(=O)N2 | 202.279 | 50.8972 | -0.4022 | 3 | 2 | 27 | 58.2 |
CC1=C(Cl)C(C=C(C=C)C=O)=NO1 | C=CC(C=O)=Cc1noc(C)c1Cl | false | CCC(CC)CC1CCC(C)C1C | c1cnoc1 | 197.621 | 50.488 | 2.40472 | 3 | 0 | 21 | 43.1 |
CC(NC1=C(C)SC(C)=C1)C(O)=O | Cc1cc(NC(C)C(=O)O)c(C)s1 | false | CC1CC(C)C(CC(C)C(C)C)C1 | c1ccsc1 | 199.275 | 54.5135 | 2.24994 | 3 | 2 | 26 | 49.33 |
CC(CNCC=C)=COS(C)(=O)=O | C=CCNCC(C)=COS(C)(=O)=O | false | CCCCCC(C)CCC(C)(C)C | 205.279 | 52.7525 | 0.642 | 4 | 1 | 28 | 55.4 | |
NC1COCC2=C(Cl)C(=CO2)C=C1 | NC1C=Cc2coc(c2Cl)COC1 | false | CC1CCCC2CCC(CC1)C2C | C1=Cc2coc(c2)COCC1 | 199.637 | 50.3834 | 1.8037 | 3 | 1 | 23 | 48.39 |
CC1N2CC2C2C(O)C2(O)S1(=O)=O | CC1N2CC2C2C(O)C2(O)S1(=O)=O | true | CC1C2CC2C2C(C)C2(C)C1(C)C | O=S1(=O)CN2CC2C2CC21 | 205.235 | 43.3224 | -1.8757 | 5 | 2 | 24 | 77.61 |
O=S1(=O)CC23COC(CNC2=C1)O3 | O=S1(=O)C=C2NCC3OCC2(C1)O3 | false | CC1(C)CC2CCC3CCC2(C3)C1 | O=S1(=O)C=C2NCC3OCC2(C1)O3 | 203.219 | 43.4285 | -1.0289 | 5 | 1 | 22 | 64.63 |
CC12CC(C1)(C=CC2=O)S(C)(=O)=O | CC12CC(S(C)(=O)=O)(C=CC1=O)C2 | false | CC1CCC2(C(C)(C)C)CC1(C)C2 | O=C1C=CC2CC1C2 | 200.259 | 49.0628 | 0.7088 | 3 | 0 | 25 | 51.21 |
CCN1N=C(C2CC12)S(=O)(=O)CO | CCN1N=C(S(=O)(=O)CO)C2CC21 | false | CCC1CC(C(C)(C)CC)C2CC12 | C1=NNC2CC12 | 204.251 | 47.7156 | -0.6115 | 5 | 1 | 25 | 69.97 |
ClC1=CC(=N)C=NN2C3CC3N=C12 | N=C1C=NN2C(=NC3CC32)C(Cl)=C1 | false | CC1CCC2C(CC3CC32)C(C)C1 | N=C1C=CC2=NC3CC3N2N=C1 | 194.625 | 51.6217 | 0.98327 | 4 | 1 | 20 | 51.81 |
COC=C1C(C)CN=C2SC=NN12 | COC=C1C(C)CN=C2SC=NN12 | true | CCCC1C(C)CCC2CCCC21 | C=C1CCN=C2SC=NN12 | 197.263 | 54.48 | 1.472 | 5 | 0 | 24 | 37.19 |
CCN1CC(=N)N(C1=S)C1(C)CC1 | CCN1CC(=N)N(C2(C)CC2)C1=S | false | CCC1CC(C)C(C2(C)CC2)C1C | N=C1CNC(=S)N1C1CC1 | 197.307 | 57.0497 | 1.43857 | 2 | 1 | 28 | 30.33 |
CC1C2C(NC(=O)CN12)S(C)(=O)=O | CC1C2C(S(C)(=O)=O)NC(=O)CN12 | false | CC1CC2C(C)C2C(C(C)(C)C)C1 | O=C1CN2CC2CN1 | 204.251 | 46.7305 | -1.4404 | 4 | 1 | 25 | 66.25 |
CN1OC(CN=C1)S(=O)(=O)N1CC1 | CN1C=NCC(S(=O)(=O)N2CC2)O1 | false | CC1CCCC(C(C)(C)C2CC2)C1 | O=S(=O)(C1CN=CNO1)N1CC1 | 205.239 | 46.4878 | -1.1368 | 5 | 0 | 24 | 61.98 |
CN(C)C1=CSN2OC=CCN=C12 | CN(C)C1=CSN2OC=CCN=C12 | true | CC(C)C1CCC2CCCCCC21 | C1=CON2SC=CC2=NC1 | 197.263 | 53.727 | 1.2106 | 5 | 0 | 24 | 28.07 |
NC1C2C1N1CC1C2C1=CSN=C1 | NC1C2C(c3cnsc3)C3CN3C12 | false | CC1C2C3CC3C(C3CCCC3)C12 | c1nscc1C1C2CC2N2CC12 | 193.275 | 50.6024 | 0.2502 | 4 | 1 | 24 | 41.92 |
CC(C1=CSC=C1)C1(CO)COC1 | CC(c1ccsc1)C1(CO)COC1 | false | CCC1(C(C)C2CCCC2)CCC1 | c1cc(CC2COC2)cs1 | 198.287 | 53.0718 | 1.8605 | 3 | 1 | 27 | 29.46 |
CCS(=O)(=O)NCC1CN1N=CN | CCS(=O)(=O)NCC1CN1N=CN | true | CCCC1CC1CCC(C)(C)CC | C1CN1 | 206.271 | 50.6369 | -1.4881 | 4 | 2 | 27 | 87.56 |
CN(C)N=CC1=CNC(=S)NOC1 | CN(C)N=CC1=CNC(=S)NOC1 | true | CC(C)CCC1CCCC(C)CC1 | S=C1NC=CCON1 | 200.267 | 55.0834 | -0.173 | 4 | 2 | 25 | 48.89 |
CCN(C=C)C(=S)N1CC1C=NO | C=CN(CC)C(=S)N1CC1C=NO | false | CCCC1CC1C(C)C(CC)CC | C1CN1 | 199.279 | 55.9475 | 0.8809 | 3 | 1 | 26 | 38.84 |
CC1(C)C=COC1C1=NC=C(N)S1 | CC1(C)C=COC1c1ncc(N)s1 | false | CC1CCC(C2CCCC2(C)C)C1 | C1=COC(c2nccs2)C1 | 196.275 | 53.2734 | 2.3365 | 4 | 1 | 25 | 48.14 |
NC(=S)NC(=C)C12OC3CC1C2O3 | C=C(NC(N)=S)C12OC3CC1C2O3 | false | CC(C)CC(C)C12CC3CC1C2C3 | C1C2OC3C1C3O2 | 198.247 | 49.6451 | -0.1529 | 3 | 2 | 23 | 56.51 |
CC(=NO)C1N(C(=S)NN)C1(C)C | CC(=NO)C1N(C(=S)NN)C1(C)C | true | CCC(C)C1C(C(C)CC)C1(C)C | C1CN1 | 202.283 | 54.5226 | 0.0475 | 4 | 3 | 27 | 73.65 |
CC1=CSC(=C1Cl)C1=C(N)C=CS1 | Cc1csc(-c2sccc2N)c1Cl | false | CC1CCC(C2CCCC2C)C1C | c1csc(-c2cccs2)c1 | 229.757 | 61.7914 | 4.02062 | 3 | 1 | 21 | 26.02 |
N=C1SNC2=C1C(C2)C1=COC=C1 | N=c1s[nH]c2c1C(c1ccoc1)C2 | false | CC1CCC2CC(C3CCCC3)C12 | N=c1s[nH]c2c1C(c1ccoc1)C2 | 192.243 | 48.7794 | 1.83667 | 3 | 2 | 21 | 52.78 |
CCC1=CN(C=N)C(=O)N1C(N)=S | CCc1cn(C=N)c(=O)n1C(N)=S | false | CCC1CC(CC)C(C(C)C)C1C | O=c1[nH]cc[nH]1 | 198.251 | 54.4351 | -0.24093 | 5 | 2 | 23 | 76.8 |
OCCC12C3NC3CN1CS2(=O)=O | O=S1(=O)CN2CC3NC3C21CCO | false | CCCC12C(CC3CC31)CC2(C)C | O=S1(=O)CN2CC3NC3C21 | 204.251 | 45.6383 | -1.893 | 5 | 2 | 25 | 79.55 |
CON=C1SNC(C=CNC=N)=C1 | CON=c1cc(C=CNC=N)[nH]s1 | false | CCCCCC1CCC(CCC)C1 | N=c1cc[nH]s1 | 198.251 | 52.1951 | 0.70567 | 4 | 3 | 23 | 73.26 |
CC12OC3OC=COC1C3S2(=O)=O | CC12OC3OC=COC1C3S2(=O)=O | true | CC1(C)C2C3CCCCC2C1(C)C3 | O=S1(=O)C2OC3OC=COC2C31 | 204.203 | 41.0838 | -0.2575 | 5 | 0 | 21 | 61.83 |
CC12C3C4C(C1O)C2S(=O)(=O)CN34 | CC12C(O)C3C4C1N4CS(=O)(=O)C32 | false | CC1C2C3C4CC(C)(C)C2C1(C)C43 | O=S1(=O)CN2C3C4CC(C32)C41 | 201.247 | 44.5936 | -1.1957 | 4 | 1 | 24 | 57.38 |
CC(=O)C1CN1CC1=CN=C(N)S1 | CC(=O)C1CN1Cc1cnc(N)s1 | false | CC1CCC(CC2CC2C(C)C)C1 | c1ncc(CN2CC2)s1 | 197.263 | 51.4054 | 0.4985 | 5 | 1 | 24 | 58.99 |
NC12C=COCC1CC1=NSN=C21 | NC12C=COCC1Cc1nsnc12 | false | CC12CCCCC1CC1CCCC12 | C1=CC2c3nsnc3CC2CO1 | 195.247 | 48.0604 | 0.4083 | 5 | 1 | 22 | 61.03 |
NC1C=COC2=C(SC=N2)C2OC12 | NC1C=COc2ncsc2C2OC12 | false | CC1CCCC2CCCC2C2CC12 | C1=COc2ncsc2C2OC2C1 | 196.231 | 47.4714 | 0.8164 | 5 | 1 | 21 | 60.67 |
CC=COC1=CSN=C1COC=C | C=COCc1nscc1OC=CC | false | CCCCC1CCCC1CCCC | c1cnsc1 | 197.259 | 52.542 | 2.7156 | 4 | 0 | 24 | 31.35 |
OC1=CC(=NO1)C1=NSN=C1C#C | C#Cc1nsnc1-c1cc(O)on1 | false | CCC1CCCC1C1CCC(C)C1 | c1cc(-c2cnsn2)no1 | 193.187 | 45.0058 | 0.88 | 6 | 1 | 16 | 72.04 |
CC1=CC2=C(N1N)C(=O)C(Cl)=CO2 | Cc1cc2occ(Cl)c(=O)c2n1N | false | CC1CCC2CC(C)C(C)C2C1C | O=c1ccoc2cc[nH]c12 | 198.609 | 50.3714 | 1.27012 | 4 | 1 | 20 | 61.16 |
COC(C)C=CNC(=S)NCCN | COC(C)C=CNC(=S)NCCN | true | CCCCC(C)CCCC(C)CC | 203.311 | 58.4018 | -0.0422 | 3 | 3 | 30 | 59.31 | |
N=C(N1CC1)C1=NC2=C(SC=C2)S1 | N=C(c1nc2ccsc2s1)N1CC1 | false | CC(C1CC1)C1CC2CCCC2C1 | N=C(c1nc2ccsc2s1)N1CC1 | 209.299 | 55.8987 | 1.99877 | 4 | 1 | 20 | 39.75 |
CCC(C)=CCCCC1=NSC=N1 | CCC(C)=CCCCc1ncsn1 | false | CCC(C)CCCCC1CCCC1 | c1ncsn1 | 196.319 | 56.895 | 3.2171 | 3 | 0 | 29 | 25.78 |
COCCC1=C(SN=C1)C1CN1C | COCCc1cnsc1C1CN1C | false | CCCCC1CCCC1C1CC1C | c1cc(C2CN2)sn1 | 198.291 | 53.065 | 1.3185 | 4 | 0 | 27 | 25.13 |
CC#CC1NC2(C)CC1(C)S2(=O)=O | CC#CC1NC2(C)CC1(C)S2(=O)=O | true | CCCC1CC2(C)CC1(C)C2(C)C | O=S1(=O)C2CNC1C2 | 199.275 | 50.7205 | 0.2749 | 3 | 1 | 26 | 46.17 |
C=C(CNC1=CC=CS1)CN1CC1 | C=C(CNc1cccs1)CN1CC1 | false | CC(CCC1CCCC1)CC1CC1 | C=C(CNc1cccs1)CN1CC1 | 194.303 | 58.3887 | 2.0318 | 3 | 1 | 27 | 15.04 |
OCC1=CC2=C(SN=N2)C(O1)C=O | O=CC1OC(CO)=Cc2nnsc21 | false | CCC1CC(CC)C2CCCC2C1 | C1=Cc2nnsc2CO1 | 198.203 | 44.8618 | 0.1415 | 6 | 1 | 19 | 72.31 |
CC1C(=C)CC(=C1C#C)S(N)(=O)=O | C#CC1=C(S(N)(=O)=O)CC(=C)C1C | false | CCC1C(C)C(C)CC1C(C)(C)C | C=C1CC=CC1 | 197.259 | 51.8872 | 0.7582 | 2 | 1 | 24 | 60.16 |
CC=C(CN(C)C)CN(C)C(N)=S | CC=C(CN(C)C)CN(C)C(N)=S | true | CCC(CC(C)C)CC(C)C(C)C | 201.339 | 61.7264 | 0.6697 | 2 | 1 | 32 | 32.5 | |
O=S1(=O)COCC23OCC2CNC13 | O=S1(=O)COCC23OCC2CNC31 | false | CC1(C)CCCC23CCC2CCC13 | O=S1(=O)COCC23OCC2CNC31 | 205.235 | 43.7025 | -1.2966 | 5 | 1 | 24 | 64.63 |
CC1C(N)C1(O)CC1=NC=C(C)S1 | Cc1cnc(CC2(O)C(C)C2N)s1 | false | CC1CCC(CC2(C)C(C)C2C)C1 | c1csc(CC2CC2)n1 | 198.291 | 52.6442 | 0.70212 | 4 | 2 | 27 | 59.14 |
CCC(N)C1=NC2=C(O1)SC(O)=C2 | CCC(N)c1nc2cc(O)sc2o1 | false | CCC(C)C1CC2CC(C)CC2C1 | c1nc2ccsc2o1 | 198.247 | 50.7702 | 2.0047 | 5 | 2 | 23 | 72.28 |
COC1=C(SC=C1CC(C)=O)C#N | COc1c(CC(C)=O)csc1C#N | false | CCC1CCC(CC(C)C)C1CC | c1ccsc1 | 195.243 | 49.971 | 1.75988 | 4 | 0 | 22 | 50.09 |
CCC(O)S(=O)(=O)OC1(CC1)C=C | C=CC1(OS(=O)(=O)C(O)CC)CC1 | false | CCC(C)C(C)(C)CC1(CC)CC1 | C1CC1 | 206.263 | 48.4646 | 0.7798 | 4 | 1 | 27 | 63.6 |
O=NC1=CNC=C2N1C=CS2(=O)=O | O=NC1=CNC=C2N1C=CS2(=O)=O | true | CCC1CCCC2C1CCC2(C)C | O=S1(=O)C=CN2C=CNC=C21 | 199.191 | 44.9955 | 0.1554 | 6 | 1 | 18 | 78.84 |
CON1C(=C)C(C=O)N(C)NC1=S | C=C1C(C=O)N(C)NC(=S)N1OC | false | CCC1C(C)CC(C)C(CC)C1C | C=C1CNNC(=S)N1 | 201.251 | 51.3367 | -0.3341 | 4 | 1 | 24 | 44.81 |
CCCNN=CC1=NC(=O)N(C)S1 | CCCNN=Cc1nc(=O)n(C)s1 | false | CCCCCCC1CC(C)C(C)C1 | O=c1ncs[nH]1 | 200.267 | 53.2427 | 0.1753 | 6 | 1 | 25 | 59.28 |
CC(C#N)N1N=CON=CS1(=O)=O | CC(C#N)N1N=CON=CS1(=O)=O | true | CCC(C)C1CCCCCC1(C)C | O=S1(=O)C=NOC=NN1 | 202.195 | 43.9028 | -0.55292 | 6 | 0 | 19 | 95.12 |
C=CC1CC(C=C1)C1OCS1(=O)=O | C=CC1C=CC(C2OCS2(=O)=O)C1 | false | CCC1CCC(C2CCC2(C)C)C1 | O=S1(=O)COC1C1C=CCC1 | 200.259 | 49.5938 | 1.0933 | 3 | 0 | 25 | 43.37 |
OC1C(C#N)N2C=C(Cl)C(=N)N=C12 | N#CC1C(O)c2nc(=N)c(Cl)cn21 | false | CCC1C(C)C2CC(C)C(C)CC12 | N=c1ccn2c(n1)CC2 | 196.597 | 42.7015 | 0.12765 | 5 | 2 | 18 | 85.69 |
CN1CC#CCC(CNC1=S)=NN | CN1CC#CCC(=NN)CNC1=S | false | CCC1CCCCC(C)C(C)CC1 | N=C1CC#CCNC(=S)NC1 | 196.279 | 57.2461 | -0.4855 | 3 | 2 | 25 | 53.65 |
CCC1CC(C#C)C1NC(=S)NO | C#CC1CC(CC)C1NC(=S)NO | false | CCC(C)CC1C(CC)CC1CC | C1CCC1 | 198.291 | 55.1649 | 0.8876 | 2 | 3 | 27 | 44.29 |
CC(=O)C1NCC2C1=CCS2(=O)=O | CC(=O)C1NCC2C1=CCS2(=O)=O | true | CC(C)C1CCC2C1CCC2(C)C | O=S1(=O)CC=C2CNCC21 | 201.247 | 48.1295 | -0.7294 | 4 | 1 | 24 | 63.24 |
NS(=O)(=O)N1CC2CC(C=C2)C1=O | NS(=O)(=O)N1CC2C=CC(C2)C1=O | false | CC1C2CCC(C2)CC1C(C)(C)C | O=C1NCC2C=CC1C2 | 202.235 | 45.5572 | -0.7756 | 3 | 1 | 23 | 80.47 |
CC(O)C1(C)C(N)C=CNS1(=O)=O | CC(O)C1(C)C(N)C=CNS1(=O)=O | true | CC(C)C1(C)C(C)CCCC1(C)C | O=S1(=O)CCC=CN1 | 206.267 | 49.2567 | -1.1001 | 4 | 3 | 27 | 92.42 |
OC12CC=CC3C(C3S1(=O)=O)C2=C | C=C1C2C3C=CCC1(O)S(=O)(=O)C32 | false | CC1C2C3CCCC1(C)C(C)(C)C32 | C=C1C2C3C=CCC1S(=O)(=O)C32 | 198.243 | 47.5346 | 0.2341 | 3 | 1 | 23 | 54.37 |
CC1CN=C2SN=CN2OC=CO1 | CC1CN=C2SN=CN2OC=CO1 | true | CC1CCCCC2CCCC2CC1 | C1=CON2C=NSC2=NCCO1 | 199.235 | 50.996 | 1.156 | 6 | 0 | 22 | 46.42 |
CCN1C2CC2C(=O)NCS1(=O)=O | CCN1C2CC2C(=O)NCS1(=O)=O | true | CCC1C2CC2C(C)CCC1(C)C | O=C1NCS(=O)(=O)NC2CC12 | 204.251 | 46.2045 | -0.8861 | 3 | 1 | 25 | 66.48 |
COCON1C=C(Cl)C(OC)=C1N | COCOn1cc(Cl)c(OC)c1N | false | CCCCC1CC(C)C(CC)C1C | c1cc[nH]c1 | 206.629 | 48.8624 | 0.7648 | 5 | 1 | 24 | 58.64 |
CC#CC1CN(C)C1(C)S(O)(=O)=O | CC#CC1CN(C)C1(C)S(=O)(=O)O | false | CCCC1CC(C)C1(C)C(C)(C)C | C1CNC1 | 203.263 | 49.5236 | 0.1753 | 3 | 1 | 26 | 57.61 |
CC1=CC(OC=O)=C(S1)C(=O)C=C | C=CC(=O)c1sc(C)cc1OC=O | false | CCCC1CC(C)CC1C(C)CC | c1ccsc1 | 196.227 | 50.2755 | 1.96042 | 4 | 0 | 21 | 43.37 |
CN1C(=N)C(=CC#N)N(N=C)C1=S | C=NN1C(=S)N(C)C(=N)C1=CC#N | false | CCCC1C(C)C(C)C(C)C1CC | C=C1NC(=S)NC1=N | 193.235 | 53.1717 | 0.51905 | 4 | 1 | 20 | 66.48 |
CC1(C)CCC2CCC12S(N)(=O)=O | CC1(C)CCC2CCC21S(N)(=O)=O | false | CC(C)(C)C12CCC1CCC2(C)C | C1CC2CCC2C1 | 203.307 | 51.5772 | 1.2437 | 2 | 1 | 30 | 60.16 |
CONC(=S)NN1C2CC=C(C)C12 | CONC(=S)NN1C2CC=C(C)C21 | false | CCCC(C)CC1C2CCC(C)C21 | C1=CC2NC2C1 | 199.279 | 53.6674 | 0.3297 | 3 | 2 | 26 | 36.3 |
COC(C)=C1COC(C)(C)S1(=O)=O | COC(C)=C1COC(C)(C)S1(=O)=O | true | CCC(C)C1CCC(C)(C)C1(C)C | C=C1COCS1(=O)=O | 206.263 | 48.6598 | 1.0454 | 4 | 0 | 27 | 52.6 |
C=CC1C=C(C#N)C2=C1C(=O)SN2 | C=CC1C=C(C#N)c2[nH]sc(=O)c21 | false | CCC1CC(CC)C2C(C)CCC12 | O=c1s[nH]c2c1CC=C2 | 190.227 | 51.4677 | 1.62658 | 3 | 1 | 19 | 56.65 |
COC(=C)C(C)C1=C(C)SN=C1C | C=C(OC)C(C)c1c(C)nsc1C | false | CCC(C)C(C)C1C(C)CCC1C | c1cnsc1 | 197.303 | 56.152 | 3.02354 | 3 | 0 | 28 | 22.12 |
CN1OC(=O)NC=CC#CS1(=O)=O | CN1OC(=O)NC=CC#CS1(=O)=O | true | CC1CCCCCC(C)(C)C(C)C1 | O=C1NC=CC#CS(=O)(=O)NO1 | 202.191 | 43.2155 | -0.6226 | 4 | 1 | 19 | 75.71 |
CN1NS(=O)(=O)CC1(C=O)C(N)=O | CN1NS(=O)(=O)CC1(C=O)C(N)=O | true | CCC1(C(C)C)CC(C)(C)CC1C | O=S1(=O)CCNN1 | 207.211 | 42.6749 | -2.8108 | 5 | 2 | 22 | 109.57 |
NC1CC2=NCCN2C(=S)NC=C1 | NC1C=CNC(=S)N2CCN=C2C1 | false | CC1CCCC(C)C2CCCC2C1 | S=C1NC=CCCC2=NCCN12 | 196.279 | 56.4741 | -0.1803 | 3 | 2 | 25 | 53.65 |
CC(=C)C1=CC(=C(N)S1)C(C)(C)O | C=C(C)c1cc(C(C)(C)O)c(N)s1 | false | CC(C)C1CC(C)C(C(C)(C)C)C1 | c1ccsc1 | 197.303 | 58.6842 | 2.5908 | 3 | 2 | 28 | 46.25 |
OC1=C2N=CNOC2=C2SC=CN12 | Oc1c2c(c3sccn13)ONC=N2 | false | CC1C2CCCCC2C2CCCC12 | C1=Nc2cn3ccsc3c2ON1 | 195.203 | 48.8545 | 1.2632 | 6 | 2 | 18 | 58.26 |
CCN(O)C(C)=NC1=C(Cl)C=NS1 | CCN(O)C(C)=Nc1sncc1Cl | false | CCC(C)C(C)CC1CCCC1C | c1cnsc1 | 219.697 | 54.0595 | 2.5575 | 4 | 1 | 23 | 48.72 |
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