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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCOC1=NSC(N)=N1 | CCCOc1nsc(N)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 159.214 | 40.1074 | 0.9091 | 5 | 1 | 19 | 61.03 |
CC(C)C(C)C1=CC=NS1 | CC(C)C(C)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 155.266 | 45.367 | 2.9026 | 2 | 0 | 23 | 12.89 |
CNC(C)(C)C1=CSC=C1 | CNC(C)(C)c1ccsc1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 155.266 | 46.4047 | 2.2026 | 2 | 1 | 23 | 12.03 |
C=CC1C=CC2=C1N=NS2 | C=CC1C=Cc2snnc21 | false | CCC1CCC2CCCC12 | C1=Cc2snnc2C1 | 150.206 | 41.881 | 1.8345 | 3 | 0 | 16 | 25.78 |
ON=C1SNC=C1C1CN1 | ON=c1s[nH]cc1C1CN1 | false | CCC1CCCC1C1CC1 | N=c1s[nH]cc1C1CN1 | 157.198 | 36.7629 | 0.0104 | 4 | 3 | 17 | 70.32 |
CC(O)C1=CSC(CN)=N1 | CC(O)c1csc(CN)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 158.226 | 40.6392 | 0.6551 | 4 | 2 | 20 | 59.14 |
CN1CC2C(O)C1S2(=O)=O | CN1CC2C(O)C1S2(=O)=O | true | CC1CC2C(C)C1C2(C)C | O=S1(=O)C2CNC1C2 | 163.198 | 35.1326 | -1.5842 | 4 | 1 | 19 | 57.61 |
O=S1(=O)NCC2=C1OC=N2 | O=S1(=O)NCc2ncoc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCc2ncoc21 | 160.154 | 30.5285 | -0.5335 | 4 | 1 | 14 | 72.2 |
O=S1(=O)NCC2(CCC2)N1 | O=S1(=O)NCC2(CCC2)N1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)NCC2(CCC2)N1 | 162.214 | 36.6402 | -0.6533 | 2 | 2 | 20 | 58.2 |
C1NCC2C1C1=CSC=C21 | c1scc2c1C1CNCC21 | false | C1CC2C(C1)C1CCCC21 | c1scc2c1C1CNCC21 | 151.234 | 42.6707 | 1.5321 | 2 | 1 | 19 | 12.03 |
NCC1=CSC(CN)=C1N | NCc1csc(CN)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 157.242 | 44.5142 | 0.2477 | 4 | 3 | 21 | 78.06 |
OC1=CSC(OCC#C)=N1 | C#CCOc1nc(O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.178 | 38.1068 | 0.8607 | 4 | 1 | 15 | 42.35 |
CC=CC#CS(=O)(=O)C#N | CC=CC#CS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 155.178 | 37.1228 | 0.41928 | 3 | 0 | 15 | 57.93 | |
O=S1(=O)OC=C2COCC12 | O=S1(=O)OC=C2COCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OC=C2COCC21 | 162.166 | 32.6948 | -0.3709 | 4 | 0 | 16 | 52.6 |
CC1=NC(CON=C)=CS1 | C=NOCc1csc(C)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 41.189 | 1.58372 | 4 | 0 | 18 | 34.48 |
CC(C#C)C(C)S(N)(=O)=O | C#CC(C)C(C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 161.226 | 40.5662 | -0.0673 | 2 | 1 | 21 | 60.16 | |
CC1=CC(=CS1)C(=C)CO | C=C(CO)c1csc(C)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.234 | 45.1758 | 2.06202 | 2 | 1 | 20 | 20.23 |
O=C1C2OC2C2=CSN=C12 | O=C1c2nscc2C2OC12 | false | CC1C2CCCC2C2CC12 | O=C1c2nscc2C2OC12 | 153.162 | 34.0585 | 0.7793 | 4 | 0 | 13 | 42.49 |
CN1CC2CC(=O)N2C1=S | CN1CC2CC(=O)N2C1=S | true | CC1CC2CC(C)C2C1C | O=C1CC2CNC(=S)N12 | 156.21 | 40.479 | -0.1824 | 2 | 0 | 18 | 23.55 |
CC12CN1C(=S)NC(=O)C2 | CC12CC(=O)NC(=S)N1C2 | false | CC1CC(C)C2CC2(C)C1 | O=C1CC2CN2C(=S)N1 | 156.21 | 40.4687 | -0.1345 | 2 | 1 | 18 | 32.11 |
CCC1=NN(C=N)C=C1Cl | CCc1nn(C=N)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 157.604 | 40.7967 | 1.55407 | 3 | 1 | 18 | 41.67 |
C=C1NC(=N)S(=O)(=O)N=C1 | C=C1C=NS(=O)(=O)C(=N)N1 | false | CC1CCC(C)(C)C(C)C1 | C=C1C=NS(=O)(=O)C(=N)N1 | 159.17 | 37.4142 | -0.56133 | 3 | 2 | 15 | 82.38 |
NN(C=O)C1=CC(N)=CS1 | Nc1csc(N(N)C=O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.198 | 41.4618 | 0.1668 | 4 | 2 | 17 | 72.35 |
CNC1=C(N)C(CN)=CS1 | CNc1scc(CN)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 157.242 | 46.1695 | 0.8307 | 4 | 3 | 21 | 64.07 |
O=S1(=O)OC2CC1OCC2 | O=S1(=O)OC2CCOC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)OC2CCOC1C2 | 164.182 | 32.7668 | -0.1485 | 4 | 0 | 18 | 52.6 |
CCC12CC1NNC(=S)N2 | CCC12CC1NNC(=S)N2 | true | CCC12CC(C)CCC1C2 | S=C1NNC2CC2N1 | 157.242 | 43.4321 | -0.1102 | 2 | 3 | 21 | 36.09 |
CC(C)C1CNS(=O)(=O)O1 | CC(C)C1CNS(=O)(=O)O1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)NCCO1 | 165.214 | 36.6335 | -0.1244 | 3 | 1 | 21 | 55.4 |
C=CS(=O)(=O)C(C#C)C#C | C#CC(C#C)S(=O)(=O)C=C | false | CCC(CC)C(C)(C)CC | 154.19 | 40.5708 | 0.1797 | 2 | 0 | 16 | 34.14 | |
CC1(C)C(N)C1NC(N)=S | CC1(C)C(N)C1NC(N)=S | true | CC(C)CC1C(C)C1(C)C | C1CC1 | 159.258 | 45.4655 | -0.4447 | 2 | 3 | 23 | 64.07 |
NC(=S)N1C=CCC1=NO | NC(=S)N1C=CCC1=NO | true | CCC1CCCC1C(C)C | N=C1CC=CN1 | 157.198 | 41.6029 | 0.2371 | 3 | 2 | 17 | 61.85 |
OCC=CC1=CSC(=O)N1 | O=c1[nH]c(C=CCO)cs1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 41.0595 | 0.4419 | 3 | 2 | 17 | 53.09 |
NCC1=CC2=CSC=C2C1 | NCC1=Cc2cscc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2cscc2C1 | 151.234 | 45.0544 | 1.6463 | 2 | 1 | 19 | 26.02 |
C1OC2=C(N=CS2)C2OC12 | c1nc2c(s1)OCC1OC21 | false | C1CC2CCC3CC3C2C1 | c1nc2c(s1)OCC1OC21 | 155.178 | 35.223 | 0.9754 | 4 | 0 | 15 | 34.65 |
C=C1CC=C2NC(=S)NC12 | C=C1CC=C2NC(=S)NC12 | true | CC1CC2CCC(C)C2C1 | C=C1CC=C2NC(=S)NC12 | 152.222 | 44.4974 | 0.6765 | 1 | 2 | 18 | 24.06 |
CC1CC2=C(Cl)C=NC=C12 | CC1Cc2c(Cl)cncc21 | false | CC1CC2C(C)CCCC12 | c1cc2c(cn1)CC2 | 153.612 | 41.366 | 2.3946 | 1 | 0 | 18 | 12.89 |
COC(C=O)C1=CSC=C1 | COC(C=O)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 156.206 | 40.133 | 1.6345 | 3 | 0 | 18 | 26.3 |
CN1CCC(=O)N1C(N)=S | CN1CCC(=O)N1C(N)=S | true | CC(C)C1C(C)CCC1C | O=C1CCNN1 | 159.214 | 40.8784 | -0.6909 | 3 | 1 | 19 | 49.57 |
CN(N)S(=O)(=O)CC1CO1 | CN(N)S(=O)(=O)CC1CO1 | true | CC(C)C(C)(C)CC1CC1 | C1CO1 | 166.202 | 35.4772 | -1.4795 | 4 | 1 | 20 | 75.93 |
CN=C(NS(C)(=O)=O)C=C | C=CC(=NC)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 162.214 | 41.5355 | -0.2501 | 3 | 1 | 20 | 58.53 | |
C=CCC1COCS1(=O)=O | C=CCC1COCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCOC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
CCN1SC(=O)C=C1C#N | CCn1sc(=O)cc1C#N | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 154.194 | 38.968 | 0.80138 | 4 | 0 | 16 | 45.79 |
COC=C(C)N(N)C(N)=S | COC=C(C)N(N)C(N)=S | true | CCCC(C)C(C)C(C)C | 161.23 | 43.5778 | -0.0866 | 3 | 2 | 21 | 64.51 | |
COC1=CC(=NS1)C(C)=O | COc1cc(C(C)=O)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 157.194 | 38.6705 | 1.3543 | 4 | 0 | 17 | 39.19 |
CN=C1C(=N)ONC=C1Cl | CN=c1c(Cl)c[nH]oc1=N | false | CCC1C(C)CCCC1C | N=c1cc[nH]oc1=N | 159.576 | 35.4104 | 0.27107 | 3 | 2 | 16 | 65.14 |
ON=CC1=CSC(C=C)=C1 | C=Cc1cc(C=NO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 153.206 | 43.7905 | 2.1992 | 3 | 1 | 17 | 32.59 |
NCC(=C)C1=C(Cl)C=CO1 | C=C(CN)c1occc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 157.6 | 41.8064 | 1.9049 | 2 | 1 | 18 | 39.16 |
CC12CC(C1)OS(=O)(=O)C2 | CC12CC(C1)OS(=O)(=O)C2 | true | CC1(C)CC2CC(C)(C2)C1 | O=S1(=O)CC2CC(C2)O1 | 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
CC#CCCS(=O)(=O)C#N | CC#CCCS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 157.194 | 37.4668 | 0.29568 | 3 | 0 | 17 | 57.93 | |
CC1C2COS(=O)(=O)CC12 | CC1C2COS(=O)(=O)CC12 | true | CC1C2CCC(C)(C)CC12 | O=S1(=O)CC2CC2CO1 | 162.21 | 35.8828 | 0.2285 | 3 | 0 | 20 | 43.37 |
CCC=C(NC(N)=S)C=C | C=CC(=CCC)NC(N)=S | false | CCCC(CC)CC(C)C | 156.254 | 48.4921 | 1.2995 | 1 | 2 | 22 | 38.05 | |
O=S1(=O)NN=CC1=CC#C | C#CC=C1C=NNS1(=O)=O | false | CCCC1CCCC1(C)C | C=C1C=NNS1(=O)=O | 156.166 | 37.4635 | -0.5777 | 3 | 1 | 14 | 58.53 |
CCNN=CC1=CN=CS1 | CCNN=Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.226 | 43.3847 | 1.0865 | 4 | 1 | 19 | 37.28 |
CCN(O)C(=S)NC(C)C | CCN(O)C(=S)NC(C)C | true | CCC(C)C(C)CC(C)C | 162.258 | 45.0362 | 0.9804 | 2 | 2 | 24 | 35.5 | |
CC=CNS(=O)(=O)C=CC | CC=CNS(=O)(=O)C=CC | true | CCCCC(C)(C)CCC | 161.226 | 41.6835 | 0.973 | 2 | 1 | 21 | 46.17 | |
CCN1C2CC2N(C)C1=S | CCN1C(=S)N(C)C2CC21 | false | CCC1C(C)C(C)C2CC12 | S=C1NC2CC2N1 | 156.254 | 44.934 | 0.6795 | 1 | 0 | 22 | 6.48 |
CC1(CCO1)C1=NN=CS1 | CC1(c2nncs2)CCO1 | false | CC1(C2CCCC2)CCC1 | c1nnc(C2CCO2)s1 | 156.21 | 37.83 | 1.1736 | 4 | 0 | 18 | 35.01 |
OC1=C(Cl)C(CC#C)=CN1 | C#CCc1c[nH]c(O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 155.584 | 40.0045 | 1.5494 | 1 | 2 | 16 | 36.02 |
ClC1=CSC2=C1NCC2=C | C=C1CNc2c(Cl)csc21 | false | CC1CCC2C(C)CCC12 | C=C1CNc2ccsc21 | 171.652 | 46.8527 | 2.8402 | 2 | 1 | 16 | 12.03 |
CC(C)C(=N)N(O)C(N)=S | CC(C)C(=N)N(O)C(N)=S | true | CC(C)C(C)C(C)C(C)C | 161.23 | 42.9756 | 0.55447 | 3 | 3 | 21 | 73.34 | |
COS(=O)(=O)C(C=C)=CC | C=CC(=CC)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 | |
CC(C(=C)C=O)S(C)(=O)=O | C=C(C=O)C(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.21 | 39.5098 | 0.1746 | 3 | 0 | 20 | 51.21 | |
O=S1(=O)CCC2CC(C2)C1 | O=S1(=O)CCC2CC(C2)C1 | true | CC1(C)CCC2CC(C2)C1 | O=S1(=O)CCC2CC(C2)C1 | 160.238 | 39.4848 | 0.8311 | 2 | 0 | 22 | 34.14 |
OS(=O)(=O)C1NC2CC1C2 | O=S(=O)(O)C1NC2CC1C2 | false | CC(C)(C)C1CC2CC1C2 | C1NC2CC1C2 | 163.198 | 34.9843 | -0.4179 | 3 | 2 | 19 | 66.4 |
C=C1C(=O)NC2=NSC=C12 | C=C1C(=O)Nc2nscc21 | false | CC1CC2CCCC2C1C | C=C1C(=O)Nc2nscc21 | 152.178 | 39.7777 | 1.1084 | 3 | 1 | 14 | 41.99 |
CC(C=O)C1=CC(Cl)=CS1 | CC(C=O)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 174.652 | 43.808 | 2.7039 | 2 | 0 | 17 | 17.07 |
CCC1=CNS(=O)(=O)OC1 | CCC1=CNS(=O)(=O)OC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)NC=CCO1 | 163.198 | 36.3815 | 0.1449 | 3 | 1 | 19 | 55.4 |
CN(C)C(=S)N(N)C1CC1 | CN(C)C(=S)N(N)C1CC1 | true | CC(C)C(C)C(C)C1CC1 | C1CC1 | 159.258 | 45.3334 | 0.171 | 2 | 1 | 23 | 32.5 |
CN(O)C(=S)NC1CC1N | CN(O)C(=S)NC1CC1N | true | CC(C)C(C)CC1CC1C | C1CC1 | 161.23 | 41.6636 | -0.7185 | 3 | 3 | 21 | 61.52 |
CS(=O)(=O)C1OC(=C)C=C1 | C=C1C=CC(S(C)(=O)=O)O1 | false | CC1CCC(C(C)(C)C)C1 | C=C1C=CCO1 | 160.194 | 37.9968 | 0.4572 | 3 | 0 | 18 | 43.37 |
OS(=O)(=O)CNC1CNC1 | O=S(=O)(O)CNC1CNC1 | false | CC(C)(C)CCC1CCC1 | C1CNC1 | 166.202 | 36.209 | -1.6069 | 4 | 3 | 20 | 78.43 |
NCC1=CC(Cl)=CC=C1O | NCc1cc(Cl)ccc1O | false | CCC1CC(C)CCC1C | c1ccccc1 | 157.6 | 41.0082 | 1.5043 | 2 | 2 | 18 | 46.25 |
O=CC1=CSC=C1CC#N | N#CCc1cscc1C=O | false | CCCC1CCCC1CC | c1ccsc1 | 151.19 | 39.0235 | 1.62668 | 3 | 0 | 15 | 40.86 |
CC1OC2=C(CN)SC=C12 | CC1Oc2c1csc2CN | false | CCC1CCC2C(C)CC12 | c1scc2c1CO2 | 155.222 | 41.2534 | 1.6602 | 3 | 1 | 19 | 35.25 |
CC1(C)OC(=O)CS1(=O)=O | CC1(C)OC(=O)CS1(=O)=O | true | CC1CC(C)(C)C(C)(C)C1 | O=C1CS(=O)(=O)CO1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
COC(C)C1OCS1(=O)=O | COC(C)C1OCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)COC1 | 166.198 | 35.1308 | -0.2501 | 4 | 0 | 20 | 52.6 |
CC#CCOCS(C)(=O)=O | CC#CCOCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 162.21 | 39.1128 | 0.0284 | 3 | 0 | 20 | 43.37 | |
CC(O)C1(O)CS(=O)(=O)C1 | CC(O)C1(O)CS(=O)(=O)C1 | true | CC(C)C1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 166.198 | 35.2844 | -1.4733 | 4 | 2 | 20 | 74.6 |
COCC1=CC(=NS1)C#C | C#Cc1cc(COC)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.206 | 40.762 | 1.2708 | 3 | 0 | 17 | 22.12 |
COC1=NC(C#C)=C(C)S1 | C#Cc1nc(OC)sc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.206 | 41.338 | 1.44142 | 3 | 0 | 17 | 22.12 |
OC1=C2OC(C=C)C2=CS1 | C=CC1Oc2c1csc2O | false | CCC1CC2C(C)CCC12 | c1scc2c1CO2 | 154.19 | 39.5498 | 2.0732 | 3 | 1 | 16 | 29.46 |
NC1=C(NC(=O)S1)[N+]([O-])=O | Nc1sc(=O)[nH]c1[N+](=O)[O-] | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 161.142 | 36.0065 | -0.0732 | 5 | 2 | 13 | 102.02 |
COC1=NSC=C1CC#C | C#CCc1csnc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 153.206 | 41.203 | 1.3274 | 3 | 0 | 17 | 22.12 |
CC1NC(=S)NC=NC=C1 | CC1C=CN=CNC(=S)N1 | false | CC1CCCCCC(C)C1 | S=C1NC=NC=CCN1 | 155.226 | 45.9634 | 0.3946 | 2 | 2 | 19 | 36.42 |
O=S1(=O)C2CCC1C2C#C | C#CC1C2CCC1S2(=O)=O | false | CCC1C2CCC1C2(C)C | O=S1(=O)C2CCC1C2 | 156.206 | 38.0528 | 0.1952 | 2 | 0 | 18 | 34.14 |
NC1(CCS(O)(=O)=O)CC1 | NC1(CCS(=O)(=O)O)CC1 | false | CC(C)(C)CCC1(C)CC1 | C1CC1 | 165.214 | 37.185 | -0.2444 | 3 | 2 | 21 | 80.39 |
CC1=C(N)SC(=N)N1C=O | Cc1c(N)sc(=N)n1C=O | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 157.198 | 39.4616 | -0.04201 | 5 | 2 | 17 | 71.87 |
NCC1OC1C1=CN=NS1 | NCC1OC1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1C1CO1 | 157.198 | 36.5774 | -0.0633 | 5 | 1 | 17 | 64.33 |
CC=NN1SC(O)=CC1=N | CC=Nn1sc(O)cc1=N | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 157.198 | 39.3925 | 0.58847 | 5 | 2 | 17 | 61.37 |
NN(C=CC#C)C(=S)NO | C#CC=CN(N)C(=S)NO | false | CCCCC(C)C(C)CC | 157.198 | 41.5196 | -0.4273 | 3 | 3 | 17 | 61.52 | |
NC1CCNC(=S)NC1=O | NC1CCNC(=S)NC1=O | true | CC1CCCC(C)C(C)C1 | O=C1CCCNC(=S)N1 | 159.214 | 41.3358 | -1.2919 | 3 | 3 | 19 | 67.15 |
CC(N)C1=C(C)N=C(N)S1 | Cc1nc(N)sc1C(C)N | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 157.242 | 43.8658 | 1.05342 | 4 | 2 | 21 | 64.93 |
CC1=NSC(CC=NO)=C1 | Cc1cc(CC=NO)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 156.21 | 40.8335 | 1.45402 | 4 | 1 | 18 | 45.48 |
CS(=O)(=O)C12CCCC1O2 | CS(=O)(=O)C12CCCC1O2 | true | CC(C)(C)C12CCCC1C2 | C1CC2OC2C1 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 46.67 |
CC1C2(CC2)OCS1(=O)=O | CC1C2(CC2)OCS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | O=S1(=O)COC2(CC2)C1 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 43.37 |
CC=C1NS(=O)(=O)NC1=N | CC=C1NS(=O)(=O)NC1=N | true | CCC1CC(C)(C)CC1C | C=C1NS(=O)(=O)NC1=N | 161.186 | 36.6749 | -0.69493 | 3 | 3 | 17 | 82.05 |
CCCC(N)C1=NN=CS1 | CCCC(N)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 157.242 | 41.7454 | 1.338 | 4 | 1 | 21 | 51.8 |
C1CC2=C(C=NO1)N=CS2 | C1=NOCCc2scnc21 | false | C1CCC2CCCC2CC1 | C1=NOCCc2scnc21 | 154.194 | 39.364 | 1.0497 | 4 | 0 | 16 | 34.48 |
CS(=O)(=O)C1C2NN=CC12 | CS(=O)(=O)C1C2C=NNC21 | false | CC(C)(C)C1C2CCCC21 | C1=NNC2CC12 | 160.198 | 37.5375 | -1.013 | 4 | 1 | 18 | 58.53 |
CC=C1CN(N=C)C(=S)N1 | C=NN1CC(=CC)NC1=S | false | CCC1CC(C)C(CC)C1 | C=C1CNC(=S)N1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
CC1=C(SN=C1C#N)C=O | Cc1c(C#N)nsc1C=O | false | CCC1CCC(CC)C1C | c1cnsc1 | 152.178 | 36.9535 | 1.1357 | 4 | 0 | 14 | 53.75 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.