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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NN=C1C2CC2NS1(=O)=O | NN=C1C2CC2NS1(=O)=O | true | CCC1C2CC2CC1(C)C | N=C1C2CC2NS1(=O)=O | 161.186 | 35.5729 | -1.4199 | 4 | 2 | 17 | 84.55 |
CC1(CNC1)C1=CSN=N1 | CC1(c2csnn2)CNC1 | false | CC1(C2CCCC2)CCC1 | c1snnc1C1CNC1 | 155.226 | 40.1307 | 0.399 | 4 | 1 | 19 | 37.81 |
COC(N)=CS(=O)(=O)C#C | C#CS(=O)(=O)C=C(N)OC | false | CCC(C)CC(C)(C)CC | 161.182 | 37.0322 | -0.6041 | 4 | 1 | 17 | 69.39 | |
CCC1=NSN=C1C(C)C | CCc1nsnc1C(C)C | false | CCC1CCCC1C(C)C | c1cnsn1 | 156.254 | 43.376 | 2.2239 | 3 | 0 | 22 | 25.78 |
OS(=O)(=O)C(CC=C)C=C | C=CCC(C=C)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 162.21 | 40.3476 | 1.0049 | 2 | 1 | 20 | 54.37 | |
C=C1C2NCC2CS1(=O)=O | C=C1C2NCC2CS1(=O)=O | true | CC1C2CCC2CC1(C)C | C=C1C2NCC2CS1(=O)=O | 159.21 | 38.2075 | -0.4835 | 3 | 1 | 19 | 46.17 |
NCC1=C(SC=C1)C(N)=N | N=C(N)c1sccc1CN | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.226 | 43.2265 | 0.49087 | 3 | 3 | 19 | 75.89 |
NC1C(C=C)N(O)S1(=O)=O | C=CC1C(N)S(=O)(=O)N1O | false | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCN1 | 164.186 | 34.5057 | -1.1396 | 4 | 2 | 18 | 83.63 |
COC1=CSC2=C1OCC2 | COc1csc2c1OCC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCO2 | 156.206 | 40.07 | 1.6916 | 3 | 0 | 18 | 18.46 |
NC1=C(NC=O)NC=C1Cl | Nc1c(Cl)c[nH]c1NC=O | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.576 | 39.9018 | 0.8186 | 2 | 3 | 16 | 70.91 |
CC#CC1=NSC(=N1)C#N | CC#Cc1nsc(C#N)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 149.178 | 37.176 | 0.78118 | 4 | 0 | 13 | 49.57 |
NC1=CC(Cl)=C2C=CCN12 | Nc1cc(Cl)c2n1CC=C2 | false | CC1CC(C)C2CCCC12 | C1=Cc2cccn2C1 | 154.6 | 42.8884 | 1.7505 | 2 | 1 | 17 | 30.95 |
NC1=CNC2=C(Cl)C=CN12 | Nc1c[nH]c2c(Cl)ccn12 | false | CC1CCC2C(C)CCC12 | c1cc2[nH]ccn2c1 | 155.588 | 41.1701 | 1.503 | 2 | 2 | 16 | 46.22 |
CC(C=NO)C1=CC=NS1 | CC(C=NO)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.21 | 40.8075 | 1.7066 | 4 | 1 | 18 | 45.48 |
COC1=CC(CO)=C(C)S1 | COc1cc(CO)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 158.222 | 41.5308 | 1.55742 | 3 | 1 | 20 | 29.46 |
CS(=O)(=O)NOCC1CN1 | CS(=O)(=O)NOCC1CN1 | true | CC(C)(C)CCCC1CC1 | C1CN1 | 166.202 | 35.7222 | -1.561 | 4 | 2 | 20 | 77.34 |
OC1C2C3OC3S(=O)(=O)C12 | O=S1(=O)C2OC2C2C(O)C21 | false | CC1C2C3CC3C(C)(C)C12 | O=S1(=O)C2CC2C2OC21 | 162.166 | 30.8656 | -1.501 | 4 | 1 | 16 | 66.9 |
CC1CC(C1C)S(O)(=O)=O | CC1CC(S(=O)(=O)O)C1C | false | CC1CC(C(C)(C)C)C1C | C1CCC1 | 164.226 | 38.2816 | 0.9187 | 2 | 1 | 22 | 54.37 |
CC1(O)CCC=CS1(=O)=O | CC1(O)CCC=CS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)C=CCCC1 | 162.21 | 37.9176 | 0.4172 | 3 | 1 | 20 | 54.37 |
OCCS(=O)(=O)CCC=O | O=CCCS(=O)(=O)CCO | false | CCCCC(C)(C)CCC | 166.198 | 36.4206 | -1.0175 | 4 | 1 | 20 | 71.44 | |
NCC1=CC2=CSC=C2O1 | NCc1cc2cscc2o1 | false | CCC1CC2CCCC2C1 | c1cc2cscc2o1 | 153.206 | 41.9824 | 1.953 | 3 | 1 | 17 | 39.16 |
NC1=C(N)C(CO)=C(N)S1 | Nc1sc(N)c(CO)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 159.214 | 43.479 | -0.013 | 5 | 4 | 19 | 98.29 |
C=CCC1C=CNS1(=O)=O | C=CCC1C=CNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CN1 | 159.21 | 39.7975 | 0.3778 | 2 | 1 | 19 | 46.17 |
CNC1=NSN=C1CCO | CNc1nsnc1CCO | false | CCCC1CCCC1CC | c1cnsn1 | 159.214 | 40.2455 | 0.1146 | 5 | 2 | 19 | 58.04 |
CC1=C(Cl)C2=C(O1)C=NS2 | Cc1oc2cnsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2sncc2o1 | 173.624 | 41.633 | 2.85112 | 3 | 0 | 14 | 26.03 |
CC1=CCCOCS1(=O)=O | CC1=CCCOCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCCOC1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
CC1=C(O)C=C(O)C=C1Cl | Cc1c(O)cc(O)cc1Cl | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 158.584 | 39.5186 | 2.05962 | 2 | 2 | 17 | 40.46 |
C1NC(C=C1)C1=CSC=N1 | C1=CC(c2cscn2)NC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2cscn2)NC1 | 152.222 | 41.9977 | 1.3436 | 3 | 1 | 18 | 24.92 |
ClC1=CN=NC2=C1NC2=O | O=C1Nc2c(Cl)cnnc21 | false | CC1CC2C(C)CCCC12 | O=C1Nc2ccnnc21 | 155.544 | 34.9952 | 0.6957 | 3 | 1 | 12 | 54.88 |
CC12CC1NC=CS2(=O)=O | CC12CC1NC=CS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)C=CNC2CC21 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
C=CC1=CCC2=C1SC=C2 | C=CC1=CCc2ccsc21 | false | CCC1CCC2CCCC12 | C1=Cc2sccc2C1 | 148.23 | 46.197 | 2.8736 | 1 | 0 | 18 | 0 |
CC1(C)CC2CN2S1(=O)=O | CC1(C)CC2CN2S1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CCC2CN21 | 161.226 | 38.1098 | 0.1827 | 2 | 0 | 21 | 37.15 |
CNC1=CC2=C(O1)SN=C2 | CNc1cc2cnsc2o1 | false | CCC1CC2CCCC2C1 | c1cc2cnsc2o1 | 154.194 | 41.4327 | 1.931 | 4 | 1 | 16 | 38.06 |
NC1=CC(O)=C(Cl)C=C1O | Nc1cc(O)c(Cl)cc1O | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 159.572 | 39.194 | 1.3334 | 3 | 3 | 16 | 66.48 |
CC1(CC=O)CCS1(=O)=O | CC1(CC=O)CCS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCC1 | 162.21 | 37.4898 | 0.1526 | 3 | 0 | 20 | 51.21 |
CC(=O)N1C(=N)SC=C1N | CC(=O)n1c(N)csc1=N | false | CC(C)C1C(C)CCC1C | N=c1[nH]ccs1 | 157.198 | 38.8766 | 0.27137 | 5 | 2 | 17 | 71.87 |
CC1=CC=C(O)C(Cl)=C1C | Cc1ccc(O)c(Cl)c1C | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 156.612 | 42.5908 | 2.66244 | 1 | 1 | 19 | 20.23 |
CC1C2N(N)C(=S)NC12C | CC1C2N(N)C(=S)NC12C | true | CC1CC2(C)C(C)C2C1C | S=C1NC2CC2N1 | 157.242 | 43.1171 | -0.1728 | 2 | 2 | 21 | 41.29 |
C1OC2=C(C=CS2)C2OC12 | c1cc2c(s1)OCC1OC21 | false | C1CC2CCC3CC3C2C1 | c1cc2c(s1)OCC1OC21 | 154.19 | 37.428 | 1.5804 | 3 | 0 | 16 | 21.76 |
CONC(=S)NCC#CC | CC#CCNC(=S)NOC | false | CCCCCC(C)CCC | 158.226 | 44.1954 | 0.0352 | 2 | 2 | 20 | 33.29 | |
NC=CC(=O)C1=CN=CS1 | NC=CC(=O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.194 | 39.7719 | 0.7982 | 4 | 1 | 16 | 55.98 |
CN(CC=C)C1=NSN=C1 | C=CCN(C)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 155.226 | 43.376 | 1.1603 | 4 | 0 | 19 | 29.02 |
CCC(=C)C1=CSC(C)=N1 | C=C(CC)c1csc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
CC1(C)NC1S(=O)(=O)C#N | CC1(C)NC1S(=O)(=O)C#N | true | CCC(C)(C)C1CC1(C)C | C1CN1 | 160.198 | 35.5355 | -0.40982 | 4 | 1 | 18 | 79.87 |
OC1=CSC(CNC=O)=C1 | O=CNCc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.194 | 38.8875 | 0.6997 | 3 | 2 | 17 | 49.33 |
CN(OCCCN)C(N)=S | CN(OCCCN)C(N)=S | true | CCCCCC(C)C(C)C | 163.246 | 44.1718 | -0.5578 | 3 | 2 | 23 | 64.51 | |
C1NC2=NN3SC=CC3=C12 | c1cc2c3c(nn2s1)NC3 | false | C1CC2CC3CCC3C2C1 | c1cc2c3c(nn2s1)NC3 | 151.194 | 40.3957 | 1.3213 | 4 | 1 | 15 | 29.33 |
O=CC1=NC2=C(CCC2)S1 | O=Cc1nc2c(s1)CCC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCC2 | 153.206 | 39.5265 | 1.4443 | 3 | 0 | 17 | 29.96 |
NC(=S)N1CC(CO1)C=C | C=CC1CON(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C1CNOC1 | 158.226 | 43.1304 | 0.2794 | 2 | 1 | 20 | 38.49 |
CC#CC1=C(Cl)C(N)=NO1 | CC#Cc1onc(N)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 156.572 | 38.4774 | 1.2816 | 3 | 1 | 15 | 52.05 |
NC1CC1OC1=CSN=N1 | NC1CC1Oc1csnn1 | false | CC1CC1CC1CCCC1 | c1snnc1OC1CC1 | 157.198 | 36.9174 | 0.0165 | 5 | 1 | 17 | 61.03 |
OC1(CNC1)C1=NSC=N1 | OC1(c2ncsn2)CNC1 | false | CC1(C2CCCC2)CCC1 | c1nc(C2CNC2)ns1 | 157.198 | 36.6755 | -0.6711 | 5 | 2 | 17 | 58.04 |
S=C1NC=CC2C(C#C)N12 | C#CC1C2C=CNC(=S)N12 | false | CCC1C2CCCC(C)C12 | S=C1NC=CC2CN12 | 150.206 | 43.1217 | 0.0742 | 1 | 1 | 16 | 15.04 |
CCC(C)CS(=O)(=O)NN | CCC(C)CS(=O)(=O)NN | true | CCC(C)CC(C)(C)CC | 166.246 | 40.5649 | -0.1744 | 3 | 2 | 24 | 72.19 | |
O=C1NSC2=C1NCCN2 | O=c1[nH]sc2c1NCCN2 | false | CC1CCC2CCCCC12 | O=c1[nH]sc2c1NCCN2 | 157.198 | 41.9191 | 0.2738 | 4 | 3 | 17 | 56.92 |
O=C1CC2C=CC1S2(=O)=O | O=C1CC2C=CC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | O=C1CC2C=CC1S2(=O)=O | 158.178 | 35.2598 | -0.319 | 3 | 0 | 16 | 51.21 |
CC(NC(N)=S)C(C)C#N | CC(C#N)C(C)NC(N)=S | false | CCC(C)C(C)CC(C)C | 157.242 | 44.1601 | 0.36778 | 2 | 2 | 21 | 61.84 | |
OS(=O)(=O)CC1=NC=CN1 | O=S(=O)(O)Cc1ncc[nH]1 | false | CC(C)(C)CC1CCCC1 | c1c[nH]cn1 | 162.17 | 33.8403 | -0.2025 | 3 | 2 | 16 | 83.05 |
CNS(=O)(=O)C1(O)CCC1 | CNS(=O)(=O)C1(O)CCC1 | true | CCC(C)(C)C1(C)CCC1 | C1CCC1 | 165.214 | 36.7803 | -0.5919 | 3 | 2 | 21 | 66.4 |
O=S1(=O)OCC2CCC=C12 | O=S1(=O)OCC2CCC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2CCC=C21 | 160.194 | 35.6788 | 0.6403 | 3 | 0 | 18 | 43.37 |
O=S1(=O)CCN=CNC=C1 | O=S1(=O)C=CNC=NCC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CNC=NCC1 | 160.198 | 39.4215 | -0.4961 | 4 | 1 | 18 | 58.53 |
C=CC1=NNC2=CSN=C12 | C=Cc1n[nH]c2csnc12 | false | CCC1CCC2CCCC12 | c1n[nH]c2csnc12 | 151.194 | 41.8567 | 1.6624 | 3 | 1 | 15 | 41.57 |
CCC1=C(OC=C)SC=C1 | C=COc1sccc1CC | false | CCCC1CCCC1CC | c1ccsc1 | 154.234 | 44.522 | 2.8328 | 2 | 0 | 20 | 9.23 |
CC(=NO)C1=CSC(C)=C1 | CC(=NO)c1csc(C)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.222 | 43.0535 | 2.25472 | 3 | 1 | 19 | 32.59 |
CNN=C1SNC(C)=C1C | CNN=c1s[nH]c(C)c1C | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 157.242 | 42.7664 | 0.72814 | 3 | 2 | 21 | 40.18 |
CC1CC2=C(CN)SC=C12 | CC1Cc2c1csc2CN | false | CCC1CCC2C(C)CC12 | c1scc2c1CC2 | 153.25 | 44.3294 | 1.8664 | 2 | 1 | 21 | 26.02 |
CC1CC(C)(C)CS1(=O)=O | CC1CC(C)(C)CS1(=O)=O | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
O=S1(=O)C2CC3OC3C1O2 | O=S1(=O)C2CC3OC3C1O2 | true | CC1(C)C2CC3CC3C1C2 | O=S1(=O)C2CC3OC3C1O2 | 162.166 | 30.8588 | -0.7453 | 4 | 0 | 16 | 55.9 |
NC1=NN=CC(Cl)=C1C#C | C#Cc1c(Cl)cnnc1N | false | CCC1C(C)CCCC1C | c1ccnnc1 | 153.572 | 39.3894 | 0.6935 | 3 | 1 | 14 | 51.8 |
OCC(=C)C1CNS1(=O)=O | C=C(CO)C1CNS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 163.198 | 36.9363 | -1.1635 | 3 | 2 | 19 | 66.4 |
OC1=C(Cl)C=CN=CC1=N | N=c1cnccc(Cl)c1O | false | CC1CCCCC(C)C1C | N=c1ccccnc1 | 156.572 | 36.7665 | 0.92007 | 3 | 2 | 15 | 56.97 |
OC1C2OC2C2=C1C=NS2 | OC1c2cnsc2C2OC12 | false | CC1C2CCCC2C2CC12 | c1nsc2c1CC1OC21 | 155.178 | 34.6878 | 0.63 | 4 | 1 | 15 | 45.65 |
COCCC=CNC(N)=S | COCCC=CNC(N)=S | true | CCCCCCCC(C)C | 160.242 | 45.5541 | 0.3698 | 2 | 2 | 22 | 47.28 | |
N=C1NNC2C1CS2(=O)=O | N=C1NNC2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | N=C1NNC2C1CS2(=O)=O | 161.186 | 35.0629 | -1.55783 | 4 | 3 | 17 | 82.05 |
C1CC=C(C1)C1=CSC=C1 | C1=C(c2ccsc2)CCC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2ccsc2)CCC1 | 150.246 | 46.147 | 3.3154 | 1 | 0 | 20 | 0 |
CN1CCS(=O)(=O)C2CC12 | CN1CCS(=O)(=O)C2CC21 | false | CC1CCC(C)(C)C2CC12 | O=S1(=O)CCNC2CC21 | 161.226 | 38.6098 | -0.5125 | 3 | 0 | 21 | 37.38 |
CN(C)C1=C(N)C(=O)SN1 | CN(C)c1[nH]sc(=O)c1N | false | CC(C)C1CCC(C)C1C | O=c1cc[nH]s1 | 159.214 | 43.6791 | 0.0846 | 4 | 2 | 19 | 62.12 |
CCC(C=C)S(=O)(=O)C=C | C=CC(CC)S(=O)(=O)C=C | false | CCC(CC)C(C)(C)CC | 160.238 | 43.3928 | 1.5093 | 2 | 0 | 22 | 34.14 | |
CNCC(=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(=O)CNC | false | CCCC(C)C(C)(C)CC | 161.182 | 36.6865 | -1.2621 | 4 | 1 | 17 | 63.24 | |
C1COC(C1)C1=NSN=N1 | C1COC(c2nnsn2)C1 | false | C1CCC(C2CCCC2)C1 | C1COC(c2nnsn2)C1 | 157.198 | 35.631 | 0.7846 | 5 | 0 | 17 | 47.9 |
CN=C1NC=C(CC=O)S1 | CN=c1[nH]cc(CC=O)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 156.21 | 39.9247 | 0.3481 | 3 | 1 | 18 | 45.22 |
CC(O)C(O)C1=NC=CS1 | CC(O)C(O)c1nccs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 159.21 | 38.7546 | 0.5573 | 4 | 2 | 19 | 53.35 |
CN1C=CSC1=NNC=O | Cn1ccsc1=NNC=O | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 157.198 | 38.0527 | -0.3517 | 4 | 1 | 17 | 46.39 |
CCC1=CN=C(CC=C)S1 | C=CCc1ncc(CC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.25 | 45.393 | 2.434 | 2 | 0 | 21 | 12.89 |
OCCNCC1=NSC=C1 | OCCNCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 158.226 | 40.9065 | 0.225 | 4 | 2 | 20 | 45.15 |
CC1=CC=C(C1)NC(N)=S | CC1=CC=C(NC(N)=S)C1 | false | CC(C)CC1CCC(C)C1 | C1=CCC=C1 | 154.238 | 46.3781 | 1.0535 | 1 | 2 | 20 | 38.05 |
OC12CC(O)(C1)S(=O)(=O)C2 | O=S1(=O)CC2(O)CC1(O)C2 | false | CC12CC(C)(C)C(C)(C1)C2 | O=S1(=O)CC2CC1C2 | 164.182 | 32.9204 | -1.3717 | 4 | 2 | 18 | 74.6 |
CCS(=O)(=O)C1NC1C=C | C=CC1NC1S(=O)(=O)CC | false | CCC1CC1C(C)(C)CC | C1CN1 | 161.226 | 40.3695 | -0.095 | 3 | 1 | 21 | 56.08 |
CCC1=CC(=NN)N(C)S1 | CCc1cc(=NN)n(C)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 157.242 | 42.4184 | 0.4234 | 4 | 1 | 21 | 43.31 |
CCC#CCC1=CSC=C1 | CCC#CCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 150.246 | 46.09 | 2.704 | 1 | 0 | 20 | 0 |
CC1C=NN2C(=O)SN=C12 | CC1C=Nn2c1nsc2=O | false | CC1CCC2C(C)CCC12 | O=c1snc2n1N=CC2 | 155.182 | 38.679 | 0.2558 | 5 | 0 | 15 | 47.25 |
CN1C(C)=C(N)C(Cl)=C1C | Cc1c(N)c(Cl)c(C)n1C | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 158.632 | 44.3094 | 1.87754 | 2 | 1 | 21 | 30.95 |
CNC(C)C1=C(C)SN=N1 | CNC(C)c1nnsc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 157.242 | 42.1207 | 1.12692 | 4 | 1 | 21 | 37.81 |
NC1CC(N)C2=NSC=C12 | NC1CC(N)c2nscc21 | false | CC1CC(C)C2CCCC12 | c1snc2c1CCC2 | 155.226 | 40.5878 | 0.5464 | 4 | 2 | 19 | 64.93 |
CC1CC1CS(=O)(=O)CO | CC1CC1CS(=O)(=O)CO | true | CCC(C)(C)CC1CC1C | C1CC1 | 164.226 | 38.1436 | 0.007 | 3 | 1 | 22 | 54.37 |
ClC1=CNC2=C1COC2=C | C=C1OCc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | C=C1OCc2cc[nH]c21 | 155.584 | 39.6257 | 2.169 | 1 | 1 | 16 | 25.02 |
CN=C(N)C(C)S(C)(=O)=O | CN=C(N)C(C)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 164.23 | 41.8522 | -0.5935 | 3 | 1 | 22 | 72.52 | |
CNC1=C2C=CCC2=CS1 | CNc1scc2c1C=CC2 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 151.234 | 46.6037 | 2.3591 | 2 | 1 | 19 | 12.03 |
OC1C2CCCN2S1(=O)=O | O=S1(=O)C(O)C2CCCN21 | false | CC1C2CCCC2C1(C)C | O=S1(=O)CC2CCCN21 | 163.198 | 34.6546 | -0.8874 | 3 | 1 | 19 | 57.61 |
N=C1NC(=O)SN1C1CC1 | N=c1[nH]c(=O)sn1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | N=c1[nH]c(=O)sn1C1CC1 | 157.198 | 37.0554 | 0.05227 | 4 | 2 | 17 | 61.64 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.