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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC1=NSC(CC(C)=CC)=C1O | CC=C(C)Cc1snc(OC)c1O | false | CCC(C)CC1CCC(CC)C1C | c1cnsc1 | 199.275 | 53.4658 | 2.366 | 4 | 1 | 26 | 42.35 |
ClC1=C(ON=C1)C=C1OC(=C)C=C1 | C=c1ccc(=Cc2oncc2Cl)o1 | false | CC1CCC(CC2CCCC2C)C1 | C=c1ccc(=Cc2ccno2)o1 | 195.605 | 48.56 | 1.1601 | 3 | 0 | 19 | 39.17 |
NC1C2C1C1CC2C2=C1C=C(O)S2 | NC1C2C3CC(c4sc(O)cc43)C12 | false | CC1CC2C(C1)C1CC2C2C(C)C12 | c1cc2c(s1)C1CC2C2CC12 | 193.271 | 51.0382 | 1.6115 | 3 | 2 | 24 | 46.25 |
CC1=C(O)N=C(S1)C#CC(=C)C=C | C=CC(=C)C#Cc1nc(O)c(C)s1 | false | CCC(C)CCC1CC(C)C(C)C1 | c1cscn1 | 191.255 | 54.7308 | 2.25082 | 3 | 1 | 22 | 33.12 |
O=C1NC=C(CC(=CC#N)C#C)S1 | C#CC(=CC#N)Cc1c[nH]c(=O)s1 | false | CCCC(CC)CC1CCC(C)C1 | O=c1[nH]ccs1 | 190.227 | 51.1727 | 1.06208 | 3 | 1 | 19 | 56.65 |
ClC1=CN(CC(=O)CN2CC2)C=C1 | O=C(CN1CC1)Cn1ccc(Cl)c1 | false | CC1CCC(CC(C)CC2CC2)C1 | O=C(CN1CC1)Cn1cccc1 | 198.653 | 50.889 | 1.0262 | 3 | 0 | 24 | 25.01 |
ClC1=C(C#N)N(CC(=C)C#N)C=C1 | C=C(C#N)Cn1ccc(Cl)c1C#N | false | CCC(C)CC1CCC(C)C1CC | c1cc[nH]c1 | 191.621 | 48.91 | 2.09296 | 3 | 0 | 19 | 52.51 |
CC1=C(NC(=O)S1)C1CCNC1=O | Cc1sc(=O)[nH]c1C1CCNC1=O | false | CC1CC(C)C(C2CCCC2C)C1 | O=C1NCCC1c1csc(=O)[nH]1 | 198.247 | 50.0444 | 0.34832 | 3 | 2 | 23 | 61.96 |
NC(=S)NC1C2CC3OCC3C1N2 | NC(=S)NC1C2CC3OCC3C1N2 | true | CC(C)CC1C2CC3CCC3C1C2 | C1C2CC3OCC3C1N2 | 199.279 | 52.2678 | -1.0527 | 3 | 3 | 26 | 59.31 |
CC1NC2=C(C)SC=C2C=CC=C1 | Cc1scc2c1NC(C)C=CC=C2 | false | CC1CCCCC2CCC(C)C2C1 | C1=CCNc2cscc2C=C1 | 191.299 | 60.3147 | 3.43992 | 2 | 1 | 26 | 12.03 |
CN(C)C(=N)CCOC1=NSC=N1 | CN(C)C(=N)CCOc1ncsn1 | false | CC(C)C(C)CCCC1CCCC1 | c1ncsn1 | 200.267 | 51.4347 | 0.84587 | 5 | 1 | 25 | 62.1 |
CC1C2NC3C1OS(=O)(=O)OC23C | CC1C2OS(=O)(=O)OC3(C)C1NC23 | false | CC1C2CC(C)(C)CC3(C)C1CC23 | O=S1(=O)OC2CC3NC2C3O1 | 205.235 | 43.1585 | -0.6046 | 5 | 1 | 24 | 64.63 |
CC12CC(C)(C=C1)S(=O)(=O)NC2=N | CC12C=CC(C)(C1)S(=O)(=O)NC2=N | false | CC1CC(C)(C)C2(C)CCC1(C)C2 | N=C1NS(=O)(=O)C2C=CC1C2 | 200.263 | 50.0512 | 0.62157 | 3 | 2 | 25 | 70.02 |
CC12CNC(C)(CCC=C1)S2(=O)=O | CC12C=CCCC(C)(NC1)S2(=O)=O | false | CC12CCCCC(C)(CC1)C2(C)C | O=S1(=O)C2C=CCCC1NC2 | 201.291 | 52.1065 | 0.8293 | 3 | 1 | 28 | 46.17 |
NC(=S)NNCCN1CC1CC=O | NC(=S)NNCCN1CC1CC=O | true | CCCC1CC1CCCCC(C)C | C1CN1 | 202.283 | 53.9658 | -1.4026 | 4 | 3 | 27 | 70.16 |
CC1OC=C(O1)C1CNC(=S)NN1 | CC1OC=C(C2CNC(=S)NN2)O1 | false | CC1CCC(C2CCC(C)C2)CC1 | S=C1NCC(C2=COCO2)NN1 | 201.251 | 50.3751 | -0.4285 | 4 | 3 | 24 | 54.55 |
C=CC=CC1=NN2C(=O)SC=C2O1 | C=CC=Cc1nn2c(=O)scc2o1 | false | CCCCC1CC2CCC(C)C2C1 | O=c1scc2ocnn12 | 194.215 | 50.836 | 1.5482 | 5 | 0 | 19 | 47.51 |
CS(=O)(=O)CC1NCC(C=C1)=NO | CS(=O)(=O)CC1C=CC(=NO)CN1 | false | CCC1CCC(CC(C)(C)C)CC1 | N=C1C=CCNC1 | 204.251 | 49.863 | -0.6108 | 5 | 2 | 25 | 78.76 |
CC1C2NC2CS(=O)(=O)N(N)C1=N | CC1C(=N)N(N)S(=O)(=O)CC2NC21 | false | CC1C(C)C(C)C(C)(C)CC2CC21 | N=C1CC2NC2CS(=O)(=O)N1 | 204.255 | 47.4156 | -1.54073 | 5 | 3 | 25 | 109.19 |
CC=C(C(C)C)S(=O)(=O)N(C)C=C | C=CN(C)S(=O)(=O)C(=CC)C(C)C | false | CCC(C)C(C)(C)C(CC)C(C)C | 203.307 | 55.4748 | 1.9513 | 2 | 0 | 30 | 37.38 | |
CN1NC(CS1(=O)=O)C#CCCN | CN1NC(C#CCCN)CS1(=O)=O | false | CCCCCC1CC(C)C(C)(C)C1 | O=S1(=O)CCNN1 | 203.267 | 49.9209 | -1.513 | 4 | 2 | 26 | 75.43 |
CN1C2=CSN=C2C(CN)NC1=O | CN1C(=O)NC(CN)c2nscc21 | false | CCC1CC(C)C(C)C2CCCC12 | O=C1NCc2nscc2N1 | 198.251 | 50.8441 | 0.3023 | 4 | 2 | 23 | 71.25 |
CC1C2C(OC2C2=C1SC=C2)C=C | C=CC1OC2c3ccsc3C(C)C12 | false | CCC1CC2C3CCCC3C(C)C12 | c1cc2c(s1)CC1COC21 | 192.283 | 54.035 | 3.1073 | 2 | 0 | 25 | 9.23 |
CC1=C(CS(=O)(=O)N1O)C1COC1 | CC1=C(C2COC2)CS(=O)(=O)N1O | false | CC1C(C2CCC2)CC(C)(C)C1C | O=S1(=O)CC(C2COC2)=CN1 | 205.235 | 44.4213 | -0.0586 | 4 | 1 | 24 | 66.84 |
CC1(CC2=C(O1)C(Cl)=C(N)N2)C=C | C=CC1(C)Cc2[nH]c(N)c(Cl)c2O1 | false | CCC1(C)CC2CC(C)C(C)C2C1 | c1cc2c([nH]1)CCO2 | 198.653 | 53.1491 | 2.1299 | 2 | 2 | 24 | 51.04 |
CON=C1CC(NC(=S)N1)C(C)O | CON=C1CC(C(C)O)NC(=S)N1 | false | CCCC1CC(C)CC(C(C)C)C1 | N=C1CCNC(=S)N1 | 203.267 | 53.3992 | -0.4365 | 4 | 3 | 26 | 65.88 |
ClC1=C2C3CN3N=C2C=NOC1=O | O=C1ON=CC2=NN3CC3C2=C1Cl | false | CC1CCCC2CC3CC3C2C1C | O=C1C=C2C(=NN3CC23)C=NO1 | 197.581 | 45.392 | 0.0757 | 5 | 0 | 17 | 54.03 |
O=S1(=O)COC2OCCC2N=CN1 | O=S1(=O)COC2OCCC2N=CN1 | true | CC1(C)CCCC2CCCC2CC1 | O=S1(=O)COC2OCCC2N=CN1 | 206.223 | 44.6445 | -0.9632 | 5 | 1 | 23 | 76.99 |
CNCC(=CC1=CSN=C1)C(O)=O | CNCC(=Cc1cnsc1)C(=O)O | false | CCCC(CC1CCCC1)C(C)C | c1cnsc1 | 198.247 | 51.6535 | 0.8305 | 4 | 2 | 23 | 62.22 |
CCC(CO)N=C1N=COS1(=O)=O | CCC(CO)N=C1N=COS1(=O)=O | true | CCC(CC)CC1CCCC1(C)C | N=C1N=COS1(=O)=O | 206.223 | 47.0966 | -0.4984 | 5 | 1 | 23 | 88.32 |
OC1C2OC(C=O)C1C1=C2C=NS1 | O=CC1OC2c3cnsc3C1C2O | false | CCC1CC2C(C)C1C1CCCC21 | c1nsc2c1C1CC2CO1 | 197.215 | 44.5398 | 0.24 | 5 | 1 | 20 | 59.42 |
CCN(C)C1CN(CC1O)C(N)=S | CCN(C)C1CN(C(N)=S)CC1O | false | CCC(C)C1CC(C(C)C)CC1C | C1CCNC1 | 203.311 | 56.4572 | -0.7732 | 3 | 2 | 30 | 52.73 |
CC=CN1C(CC=CS1(=O)=O)=NC | CC=CN1C(=NC)CC=CS1(=O)=O | false | CCCC1C(CC)CCCC1(C)C | N=C1CC=CS(=O)(=O)N1 | 200.263 | 52.6888 | 1.0975 | 3 | 0 | 25 | 49.74 |
CC1ON=CCS(=O)(=O)N(O)C1=N | CC1ON=CCS(=O)(=O)N(O)C1=N | true | CC1CCCCC(C)(C)C(C)C1C | N=C1CON=CCS(=O)(=O)N1 | 207.211 | 44.178 | -0.61083 | 6 | 2 | 22 | 103.05 |
CCC(O)C1=C(NC=N)NC(=O)S1 | CCC(O)c1sc(=O)[nH]c1NC=N | false | CCCC1CC(C)CC1C(C)CC | O=c1[nH]ccs1 | 201.251 | 52.5969 | 0.89877 | 4 | 4 | 24 | 88.97 |
NC(=S)N1N=CC=CCC=CC1=N | N=C1C=CCC=CC=NN1C(N)=S | false | CC(C)C1CCCCCCCC1C | N=C1C=CCC=CC=NN1 | 194.263 | 57.7401 | 1.01117 | 3 | 2 | 23 | 65.47 |
OC(CC1C2C=CC1S2(=O)=O)C=O | O=CC(O)CC1C2C=CC1S2(=O)=O | false | CCC(C)CC1C2CCC1C2(C)C | O=S1(=O)C2C=CC1C2 | 202.231 | 45.8136 | -0.7121 | 4 | 1 | 23 | 71.44 |
CC1CN2C(=N1)C(Cl)=CC=CC2=N | CC1CN2C(=N)C=CC=C(Cl)C2=N1 | false | CC1CC2C(C)CCCC(C)C2C1 | N=C1C=CC=CC2=NCCN12 | 195.653 | 54.4057 | 1.75877 | 2 | 1 | 23 | 39.45 |
CC1=CSC(N)=C1C1=COC(=N)N1 | Cc1csc(N)c1-c1coc(=N)[nH]1 | false | CC1CCC(C2C(C)CCC2C)C1 | N=c1[nH]c(-c2ccsc2)co1 | 195.247 | 51.3758 | 1.70629 | 4 | 3 | 22 | 78.8 |
COC1(CCC2C1N2C)S(N)(=O)=O | COC1(S(N)(=O)=O)CCC2C1N2C | false | CCC1(C(C)(C)C)CCC2C(C)C21 | C1CC2NC2C1 | 206.267 | 47.4202 | -0.906 | 4 | 1 | 27 | 72.4 |
OCC(C#C)N1C(=N)C(=O)NC1=S | C#CC(CO)N1C(=N)C(=O)NC1=S | false | CCC(CC)C1C(C)CC(C)C1C | N=C1NC(=S)NC1=O | 197.219 | 50.0132 | -1.32553 | 4 | 3 | 20 | 76.42 |
CN(CCC=O)C(=O)C1=NSN=C1 | CN(CCC=O)C(=O)c1cnsn1 | false | CCCCC(C)C(C)C1CCCC1 | c1cnsn1 | 199.235 | 47.5505 | 0.1991 | 5 | 0 | 22 | 63.16 |
CCCC1C2CC3=CSC=C3C12C | CCCC1C2Cc3cscc3C12C | false | CCCC1C2CC3CCCC3C12C | c1scc2c1CC1CC21 | 192.327 | 57.263 | 3.608 | 1 | 0 | 29 | 0 |
CCC1(O)C(O)C2=C(Cl)C(O)=C1N2 | CCC1(O)c2[nH]c(c(Cl)c2O)C1O | false | CCC1(C)C(C)C2CC1C(C)C2C | c1cc2[nH]c1CC2 | 203.625 | 46.6151 | 1.0183 | 3 | 4 | 23 | 76.48 |
CC1CC1C1CN2C(=O)NSC2=N1 | CC1CC1C1CN2C(=O)NSC2=N1 | true | CC1CC1C1CC2CCC(C)C2C1 | O=C1NSC2=NC(C3CC3)CN12 | 197.263 | 51.3227 | 1.054 | 3 | 1 | 24 | 44.7 |
OC1C(C=C)=CCCOCS1(=O)=O | C=CC1=CCCOCS(=O)(=O)C1O | false | CCC1CCCCCC(C)(C)C1C | O=S1(=O)CC=CCCOC1 | 204.247 | 48.6426 | 0.2098 | 4 | 1 | 25 | 63.6 |
NC1CC2(CS(N)(=O)=O)N=CNC12 | NC1CC2(CS(N)(=O)=O)N=CNC12 | true | CC1CC2(CC(C)(C)C)CCCC12 | C1=NC2CCC2N1 | 204.255 | 48.7133 | -2.2552 | 5 | 3 | 25 | 110.57 |
CC(CO)C(C)(N)C1=NSN=C1C | Cc1nsnc1C(C)(N)C(C)CO | false | CCC(C)C(C)(C)C1CCCC1C | c1cnsn1 | 201.295 | 52.4352 | 0.64882 | 5 | 2 | 28 | 72.03 |
CC1C2C3C1(CC2CS3(=O)=O)C=O | CC1C2C3CC1(C=O)C2S(=O)(=O)C3 | false | CCC12CC3CC(C)(C)C1C3C2C | O=S1(=O)CC2CC3CC2C31 | 200.259 | 46.8328 | 0.2545 | 3 | 0 | 25 | 51.21 |
CCCC(C)(C=C)C1=CSC(=O)S1 | C=CC(C)(CCC)c1csc(=O)s1 | false | CCCC(C)(CC)C1CCC(C)C1 | O=c1sccs1 | 214.355 | 60.923 | 3.4136 | 3 | 0 | 27 | 17.07 |
COC(C)C(NN=C)C1=NC=CS1 | C=NNC(c1nccs1)C(C)OC | false | CCCC(C(C)CC)C1CCCC1 | c1cscn1 | 199.279 | 54.0107 | 1.4243 | 5 | 1 | 26 | 46.51 |
CC1CN2C(N1)=CC1=C2SC=C1N | CC1Cn2c(cc3c(N)csc32)N1 | false | CC1CC2CC3C(C)CCC3C2C1 | c1cc2cc3n(c2s1)CCN3 | 193.275 | 57.3121 | 2.099 | 4 | 2 | 24 | 42.98 |
OS(=O)(=O)C=NN=CC1NC1C=C | C=CC1NC1C=NN=CS(=O)(=O)O | false | CCC1CC1CCCCC(C)(C)C | C1CN1 | 203.223 | 49.4413 | -0.5853 | 5 | 2 | 22 | 101.03 |
CC1=COC(=CCC1)S(=O)(=O)C=C | C=CS(=O)(=O)C1=CCCC(C)=CO1 | false | CCC(C)(C)C1CCCC(C)CC1 | C1=COC=CCC1 | 200.259 | 51.2758 | 2.1003 | 3 | 0 | 25 | 43.37 |
NC(C#C)C(=C(N)C=C)S(O)(=O)=O | C#CC(N)C(=C(N)C=C)S(=O)(=O)O | false | CCC(C)C(C(C)CC)C(C)(C)C | 202.235 | 49.7674 | -0.809 | 4 | 3 | 23 | 106.41 | |
COCCN(C(N)=S)C1(CN)CC1 | COCCN(C(N)=S)C1(CN)CC1 | true | CCCCC(C(C)C)C1(CC)CC1 | C1CC1 | 203.311 | 56.3868 | -0.3303 | 3 | 2 | 30 | 64.51 |
OCCCC1COC2=NSN=C2C1 | OCCCC1COc2nsnc2C1 | false | CCCCC1CCC2CCCC2C1 | C1COc2nsnc2C1 | 200.263 | 48.9178 | 0.8617 | 5 | 1 | 25 | 55.24 |
CC(CN)C1CN1C1=CC(Cl)=CN1 | CC(CN)C1CN1c1cc(Cl)c[nH]1 | false | CCC(C)C1CC1C1CCC(C)C1 | c1c[nH]c(N2CC2)c1 | 199.685 | 55.1551 | 1.4515 | 2 | 2 | 27 | 44.82 |
NC12CCNC(=S)NC1C2(N)C=C | C=CC1(N)C2NC(=S)NCCC21N | false | CCC1(C)C2CC(C)CCCC21C | S=C1NCCC2CC2N1 | 198.295 | 56.1752 | -1.1826 | 3 | 4 | 27 | 76.1 |
CC1CN2C1C(CO)N(C)S2(=O)=O | CC1CN2C1C(CO)N(C)S2(=O)=O | true | CCC1C2C(C)CC2C(C)(C)C1C | O=S1(=O)NCC2CCN21 | 206.267 | 47.2146 | -1.1422 | 3 | 1 | 27 | 60.85 |
COC1CNS(=O)(=O)C11CCC1C | COC1CNS(=O)(=O)C12CCC2C | false | CCC1CCC(C)(C)C12CCC2C | O=S1(=O)NCCC12CCC2 | 205.279 | 48.8485 | 0.1031 | 3 | 1 | 28 | 55.4 |
CC(C)NN=C(C1CN1)S(C)(=O)=O | CC(C)NN=C(C1CN1)S(C)(=O)=O | true | CC(C)CCC(C1CC1)C(C)(C)C | C1CN1 | 205.283 | 52.3412 | -0.6857 | 5 | 2 | 28 | 80.47 |
CC1(C)NN(C(N)=S)C(=C1)C1CN1 | CC1(C)C=C(C2CN2)N(C(N)=S)N1 | false | CC(C)C1CC(C)(C)CC1C1CC1 | C1=C(C2CN2)NNC1 | 198.295 | 55.7128 | -0.3155 | 3 | 3 | 27 | 63.23 |
CC1(CCS1(=O)=O)C(=O)COC=C | C=COCC(=O)C1(C)CCS1(=O)=O | false | CCCCC(C)C1(C)CCC1(C)C | O=S1(=O)CCC1 | 204.247 | 47.9648 | 0.2928 | 4 | 0 | 25 | 60.44 |
O=S1(=O)NC(CO1)C1NCC2NC12 | O=S1(=O)NC(C2NCC3NC32)CO1 | false | CC1(C)CCC(C2CCC3CC32)C1 | O=S1(=O)NC(C2NCC3NC32)CO1 | 205.239 | 44.2979 | -2.4682 | 5 | 3 | 24 | 89.37 |
CS(=O)(=O)C1(CO)CCN1NC=O | CS(=O)(=O)C1(CO)CCN1NC=O | true | CCCC1CCC1(CC)C(C)(C)C | C1CNC1 | 208.239 | 45.1833 | -1.9137 | 5 | 2 | 25 | 86.71 |
CCC1=NSC(C=C(C)OC)=C1N | CCc1nsc(C=C(C)OC)c1N | false | CCC(C)CC1CCC(CC)C1C | c1cnsc1 | 198.291 | 56.5644 | 2.2949 | 4 | 1 | 27 | 48.14 |
C#CC#CCC1=NC(CC#N)=NS1 | C#CC#CCc1nc(CC#N)ns1 | false | CCCCCC1CCC(CCC)C1 | c1ncsn1 | 187.227 | 49.539 | 0.78328 | 4 | 0 | 18 | 49.57 |
CC1CN(CC2=CC=NS2)NC1=O | CC1CN(Cc2ccns2)NC1=O | false | CC1CC(CC2CCCC2)CC1C | O=C1CCN(Cc2ccns2)N1 | 197.263 | 49.8307 | 0.626 | 4 | 1 | 24 | 45.23 |
CC1=C(Cl)C(O)=C(CCON=C)O1 | C=NOCCc1oc(C)c(Cl)c1O | false | CCCCCC1CC(C)C(C)C1C | c1ccoc1 | 203.625 | 49.3248 | 2.12172 | 4 | 1 | 23 | 54.96 |
CCCC12CC(O1)S(=O)(=O)C2NC | CCCC12CC(O1)S(=O)(=O)C2NC | true | CCCC12CC(C1)C(C)(C)C2CC | O=S1(=O)CC2CC1O2 | 205.279 | 48.8965 | 0.2456 | 4 | 1 | 28 | 55.4 |
O=C1NC=NNS(=O)(=O)C11COC1 | O=C1NC=NNS(=O)(=O)C12COC2 | false | CC1CCCCC(C)(C)C12CCC2 | O=C1NC=NNS(=O)(=O)C12COC2 | 205.195 | 42.2402 | -2.2521 | 5 | 2 | 20 | 96.86 |
CC1OC1COC1=CSN(N)C1=N | CC1OC1COc1csn(N)c1=N | false | CC1CC1CCC1CCC(C)C1C | N=c1[nH]scc1OCC1CO1 | 201.251 | 48.1441 | -0.09103 | 6 | 2 | 24 | 76.56 |
COC1=C(C=CS1)C1C(C)CN1C | COc1sccc1C1C(C)CN1C | false | CCC1CCCC1C1C(C)CC1C | c1cc(C2CCN2)cs1 | 197.303 | 55.406 | 2.3793 | 3 | 0 | 28 | 12.47 |
NC(=S)N1CCC(=O)C2(O)CC2C1 | NC(=S)N1CCC(=O)C2(O)CC2C1 | true | CC(C)C1CCC(C)C2(C)CC2C1 | O=C1CCNCC2CC12 | 200.263 | 51.0392 | -0.7442 | 3 | 2 | 25 | 66.56 |
COCC(CO)CC1=NC(=O)NS1 | COCC(CO)Cc1nc(=O)[nH]s1 | false | CCCC(CC)CC1CCC(C)C1 | O=c1ncs[nH]1 | 204.251 | 48.8905 | -0.3712 | 5 | 2 | 25 | 75.21 |
COC12C3CC1C(O3)S(=O)(=O)C2=C | C=C1C2(OC)C3CC2C(O3)S1(=O)=O | false | CCC12C3CC(C1C3)C(C)(C)C2C | C=C1C2C3CC2C(O3)S1(=O)=O | 202.231 | 44.5678 | 0.0585 | 4 | 0 | 23 | 52.6 |
OC1=CC(=CS1)C1=NC=CCNN1 | Oc1cc(C2=NC=CCNN2)cs1 | false | CC1CCC(C2CCCCCC2)C1 | C1=CN=C(c2ccsc2)NNC1 | 195.247 | 52.7992 | 0.8218 | 5 | 3 | 22 | 56.65 |
ONC(=S)N1CC(C#N)C(=C)C=C1 | C=C1C=CN(C(=S)NO)CC1C#N | false | CCC(C)C1CCC(C)C(CC)C1 | C=C1C=CNCC1 | 195.247 | 51.6092 | 0.77538 | 3 | 2 | 22 | 59.29 |
CC12OC3CC(OS1(=O)=O)C2(N)C3 | CC12OC3CC(OS1(=O)=O)C2(N)C3 | true | CC1(C)CC2CC3CC2(C)C1(C)C3 | O=S1(=O)OC2CC3CC2C1O3 | 205.235 | 43.2232 | -0.6787 | 5 | 1 | 24 | 78.62 |
NC1CC1N1CC1C=CNC(N)=S | NC(=S)NC=CC1CN1C1CC1N | false | CC(C)CCCC1CC1C1CC1C | C1CC1N1CC1 | 198.295 | 55.9355 | -0.8829 | 3 | 3 | 27 | 67.08 |
CCC#CC1=CSC(N)=C1N1CC1 | CCC#Cc1csc(N)c1N1CC1 | false | CCCCC1CCC(C)C1C1CC1 | c1cc(N2CC2)cs1 | 192.287 | 58.1134 | 1.9118 | 3 | 1 | 25 | 29.03 |
C=C1NS(=O)(=O)C(=CC=O)N1C=O | C=C1NS(=O)(=O)C(=CC=O)N1C=O | true | CCCC1C(CC)C(C)CC1(C)C | C=C1NC(=C)S(=O)(=O)N1 | 202.191 | 43.2455 | -1.1107 | 4 | 1 | 19 | 83.55 |
CON1C(=S)N(O)C2CC=CC=C12 | CON1C(=S)N(O)C2CC=CC=C21 | false | CCC1C(C)C(C)C2CCCCC12 | S=C1NC2=CC=CCC2N1 | 198.247 | 50.6995 | 1.0519 | 3 | 1 | 23 | 35.94 |
C=C1C2C3N2CC(C11CO1)S3(=O)=O | C=C1C2C3N2CC(C12CO2)S3(=O)=O | false | CC1C2C3CC(C(C)(C)C32)C12CC2 | C=C1C2C3N2CC(C12CO2)S3(=O)=O | 199.231 | 44.8128 | -0.8675 | 4 | 0 | 22 | 49.68 |
CC1C=C(C2=CSC=C2)C2(C)CC12 | CC1C=C(c2ccsc2)C2(C)CC12 | false | CC1CC(C2CCCC2)C2(C)CC12 | C1=C(c2ccsc2)C2CC2C1 | 190.311 | 57.674 | 3.8074 | 1 | 0 | 27 | 0 |
CCC1CC(C)(C1=O)S(=O)(=O)NO | CCC1CC(C)(S(=O)(=O)NO)C1=O | false | CCC1CC(C)(C(C)(C)CC)C1C | O=C1CCC1 | 207.251 | 45.652 | 0.0527 | 4 | 2 | 26 | 83.47 |
OC(C1=CSC=C1)C1(COC1)C=O | O=CC1(C(O)c2ccsc2)COC1 | false | CCC1(C(C)C2CCCC2)CCC1 | c1cc(CC2COC2)cs1 | 198.243 | 48.5948 | 0.997 | 4 | 1 | 23 | 46.53 |
CC=C(C)C1C2N1N=COS2(=O)=O | CC=C(C)C1C2N1N=COS2(=O)=O | true | CCC(C)C1C2CCCC(C)(C)C21 | O=S1(=O)OC=NN2CC21 | 202.235 | 47.3428 | 0.2662 | 5 | 0 | 23 | 58.74 |
O=S1(=O)CCCCC2CCN3CC123 | O=S1(=O)CCCCC2CCN3CC231 | false | CC1(C)CCCCC2CCC3CC231 | O=S1(=O)CCCCC2CCN3CC231 | 201.291 | 50.0488 | 0.6169 | 3 | 0 | 28 | 37.15 |
O=CS(=O)(=O)C1C2NCC3(CO3)C12 | O=CS(=O)(=O)C1C2NCC3(CO3)C21 | false | CCC(C)(C)C1C2CCC3(CC3)C21 | C1C2NCC3(CO3)C12 | 203.219 | 43.422 | -1.6694 | 5 | 1 | 22 | 75.77 |
CC1CC2C(CC1C)S(=O)(=O)N2N | CC1CC2C(CC1C)S(=O)(=O)N2N | true | CC1CC2C(C)C(C)(C)C2CC1C | O=S1(=O)NC2CCCCC21 | 204.295 | 50.0842 | 0.3087 | 3 | 1 | 29 | 63.4 |
C=CC1(NC=O)C(=O)CNS1(=O)=O | C=CC1(NC=O)C(=O)CNS1(=O)=O | true | CCCC1(CC)C(C)CCC1(C)C | O=C1CNS(=O)(=O)C1 | 204.207 | 44.0572 | -1.8832 | 4 | 2 | 21 | 92.34 |
N=C1NCS(=O)(=O)C2(CC2C=O)N1 | N=C1NCS(=O)(=O)C2(CC2C=O)N1 | true | CCC1CC12CC(C)CCC2(C)C | N=C1NCS(=O)(=O)C2(CC2)N1 | 203.223 | 44.6869 | -1.59863 | 4 | 3 | 22 | 99.12 |
CCC1NS(=O)(=O)N2C=C(O)N=C12 | CCC1NS(=O)(=O)n2cc(O)nc21 | false | CCC1CC(C)(C)C2CC(C)CC12 | O=S1(=O)NCc2nccn21 | 203.223 | 44.3773 | -0.2641 | 5 | 2 | 22 | 84.22 |
CNN1SC2=C(C1=O)C(C=C2)=NO | CNn1sc2c(c1=O)C(=NO)C=C2 | false | CCC1CC2CCC(CC)C2C1C | N=C1C=Cc2s[nH]c(=O)c21 | 197.219 | 51.2212 | 0.2882 | 6 | 2 | 20 | 66.62 |
CC(C)(C)C1(C)CN=C2C=NSN12 | CC(C)(C)C1(C)CN=C2C=NSN21 | false | CC(C)(C)C1(C)CCC2CCCC21 | C1=NSN2CCN=C12 | 197.307 | 58.084 | 2.1529 | 4 | 0 | 28 | 27.96 |
O=S1(=O)C2OC22CC=CC22OCC12 | O=S1(=O)C2COC23C=CCC32OC21 | false | CC1(C)C2CCC23CCCC32CC12 | O=S1(=O)C2COC23C=CCC32OC21 | 200.215 | 42.7518 | -0.3926 | 4 | 0 | 21 | 55.9 |
CC12OC(C3C(O)C(=O)C13)S2(=O)=O | CC12OC(C3C(O)C(=O)C31)S2(=O)=O | false | CC1C(C)C2C1C1CC2(C)C1(C)C | O=C1CC2C1C1OC2S1(=O)=O | 204.203 | 40.1916 | -1.3367 | 5 | 1 | 21 | 80.67 |
NC1=C(CC=O)C(Cl)=CC2=C1CC2 | Nc1c(CC=O)c(Cl)cc2c1CC2 | false | CCCC1C(C)CC2CCC2C1C | c1ccc2c(c1)CC2 | 195.649 | 53.0404 | 1.7622 | 2 | 1 | 23 | 43.09 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.